(E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate

C69H64N2O10 — CID 162222829

IUPAC(E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.O=C(O)/C=C/c1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C35H33NO5.C34H31NO5/c1-41-31(37)11-8-21-6-9-25(10-7-21)26-15-27(20-36-33(39)28-4-2-3-5-29(28)34(36)40)32(38)30(16-26)35-17-22-12-23(18-35)14-24(13-22)19-35;36-30(37)10-7-20-5-8-24(9-6-20)25-14-26(19-35-32(39)27-3-1-2-4-28(27)33(35)40)31(38)29(15-25)34-16-21-11-22(17-34)13-23(12-21)18-34/h2-11,15-16,22-24,38H,12-14,17-20H2,1H3;1-10,14-15,21-23,38H,11-13,16-19H2,(H,36,37)/b11-8+;10-7+
InChIKeyZUIZFCFNWHXRSW-FJVSZKMXSA-N
MW1081.27 g/mol
LogP12.93
Rot. Bonds12

About (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate

(E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate (PubChem CID 162222829) has the molecular formula C69H64N2O10 and a molecular weight of 1081.27 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate
PubChem CID162222829
Molecular FormulaC69H64N2O10
Molecular Weight1081.27 g/mol
Exact Mass1080.46
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.O=C(O)/C=C/c1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C35H33NO5.C34H31NO5/c1-41-31(37)11-8-21-6-9-25(10-7-21)26-15-27(20-36-33(39)28-4-2-3-5-29(28)34(36)40)32(38)30(16-26)35-17-22-12-23(18-35)14-24(13-22)19-35;36-30(37)10-7-20-5-8-24(9-6-20)25-14-26(19-35-32(39)27-3-1-2-4-28(27)33(35)40)31(38)29(15-25)34-16-21-11-22(17-34)13-23(12-21)18-34/h2-11,15-16,22-24,38H,12-14,17-20H2,1H3;1-10,14-15,21-23,38H,11-13,16-19H2,(H,36,37)/b11-8+;10-7+
InChIKeyZUIZFCFNWHXRSW-FJVSZKMXSA-N
XLogP12.93
TPSA178.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.27
LogP ≤ 512.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[6-[Ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 25149264
(E)-3-[3'-Adamantan-1-yl-4'-(1,3-dioxo-1,3-dihydroisoindol-2-ylmethoxy)-biphenyl-4yl]-acrylic acid
CID 57397539
2-[[(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]isoindole-1,3-dione
CID 16115073
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 15656621
3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
CID 158105056
3,5-Dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene
CID 159323021
2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
CID 161063905
3,5-Dimethylbenzoic acid;1,2,3,4,5,6-hexamethylbenzene;2-(2-methylprop-2-enoyloxy)ethyl 3-methylbenzoate;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
CID 161831779
2,4-Dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 165046731
4-[2-[4-Carboxy-3-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 167624968
methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate
CID 10119949
(E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 10143342

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate (CID 162222829) is (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.O=C(O)/C=C/c1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate?
The InChIKey is ZUIZFCFNWHXRSW-FJVSZKMXSA-N. The full InChI is InChI=1S/C35H33NO5.C34H31NO5/c1-41-31(37)11-8-21-6-9-25(10-7-21)26-15-27(20-36-33(39)28-4-2-3-5-29(28)34(36)40)32(38)30(16-26)35-17-22-12-23(18-35)14-24(13-22)19-35;36-30(37)10-7-20-5-8-24(9-6-20)25-14-26(19-35-32(39)27-3-1-2-4-28(27)33(35)40)31(38)29(15-25)34-16-21-11-22(17-34)13-23(12-21)18-34/h2-11,15-16,22-24,38H,12-14,17-20H2,1H3;1-10,14-15,21-23,38H,11-13,16-19H2,(H,36,37)/b11-8+;10-7+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate?
(E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate has a molecular weight of 1081.27 g/mol, XLogP of 12.93, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 162222829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).