(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid

C61H69N3O9 — CID 172947104

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(/C=N\OCN2CCOCC2)c1.O=C(O)C#Cc1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(CN2CCOCC2)c1
InChIInChI=1S/C31H36N2O5.C30H33NO4/c34-29-5-3-25(15-28(29)31-16-22-11-23(17-31)13-24(12-22)18-31)27-4-1-21(2-6-30(35)36)14-26(27)19-32-38-20-33-7-9-37-10-8-33;32-28-5-3-24(15-27(28)30-16-21-11-22(17-30)13-23(12-21)18-30)26-4-1-20(2-6-29(33)34)14-25(26)19-31-7-9-35-10-8-31/h1-6,14-15,19,22-24,34H,7-13,16-18,20H2,(H,35,36);1,3-5,14-15,21-23,32H,7-13,16-19H2,(H,33,34)/b6-2+,32-19-;
InChIKeyQSYDRDRZJCTGJI-BFHYHLHCSA-N
MW988.23 g/mol
LogP10.06
Rot. Bonds12

About (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid

(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid (PubChem CID 172947104) has the molecular formula C61H69N3O9 and a molecular weight of 988.23 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid
PubChem CID172947104
Molecular FormulaC61H69N3O9
Molecular Weight988.23 g/mol
Exact Mass987.50
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(/C=N\OCN2CCOCC2)c1.O=C(O)C#Cc1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(CN2CCOCC2)c1
InChIInChI=1S/C31H36N2O5.C30H33NO4/c34-29-5-3-25(15-28(29)31-16-22-11-23(17-31)13-24(12-22)18-31)27-4-1-21(2-6-30(35)36)14-26(27)19-32-38-20-33-7-9-37-10-8-33;32-28-5-3-24(15-27(28)30-16-21-11-22(17-30)13-23(12-21)18-30)26-4-1-20(2-6-29(33)34)14-25(26)19-31-7-9-35-10-8-31/h1-6,14-15,19,22-24,34H,7-13,16-18,20H2,(H,35,36);1,3-5,14-15,21-23,32H,7-13,16-19H2,(H,33,34)/b6-2+,32-19-;
InChIKeyQSYDRDRZJCTGJI-BFHYHLHCSA-N
XLogP10.06
TPSA161.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.23
LogP ≤ 510.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid with MolForge

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Related Compounds

(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
CID 164941172
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid
CID 56946697
(E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid
CID 46239562
3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 90946830
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 87382140
(E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid
CID 25023779
(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid
CID 10179244
3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 74064216
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid
CID 25023777
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
CID 22134784
3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid
CID 68585599

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid (CID 172947104) is (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid is O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(/C=N\OCN2CCOCC2)c1.O=C(O)C#Cc1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(CN2CCOCC2)c1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid?
The InChIKey is QSYDRDRZJCTGJI-BFHYHLHCSA-N. The full InChI is InChI=1S/C31H36N2O5.C30H33NO4/c34-29-5-3-25(15-28(29)31-16-22-11-23(17-31)13-24(12-22)18-31)27-4-1-21(2-6-30(35)36)14-26(27)19-32-38-20-33-7-9-37-10-8-33;32-28-5-3-24(15-27(28)30-16-21-11-22(17-30)13-23(12-21)18-30)26-4-1-20(2-6-29(33)34)14-25(26)19-31-7-9-35-10-8-31/h1-6,14-15,19,22-24,34H,7-13,16-18,20H2,(H,35,36);1,3-5,14-15,21-23,32H,7-13,16-19H2,(H,33,34)/b6-2+,32-19-;.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid has a molecular weight of 988.23 g/mol, XLogP of 10.06, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(Z)-morpholin-4-ylmethoxyiminomethyl]phenyl]prop-2-enoic acid;3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-(morpholin-4-ylmethyl)phenyl]prop-2-ynoic acid is sourced from PubChem (CID 172947104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).