ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate

C27H29ClO3 — CID 87382140

IUPACethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C27H29ClO3/c1-2-31-26(30)8-4-17-3-6-22(24(28)12-17)21-5-7-25(29)23(13-21)27-14-18-9-19(15-27)11-20(10-18)16-27/h3-8,12-13,18-20,29H,2,9-11,14-16H2,1H3/b8-4+
InChIKeyFCVDFDQEUJZZDO-XBXARRHUSA-N
MW436.98 g/mol
LogP6.76
Rot. Bonds5

About ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate

ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate (PubChem CID 87382140) has the molecular formula C27H29ClO3 and a molecular weight of 436.98 g/mol. Its IUPAC name is ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
PubChem CID87382140
Molecular FormulaC27H29ClO3
Molecular Weight436.98 g/mol
Exact Mass436.18
IUPAC Nameethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C27H29ClO3/c1-2-31-26(30)8-4-17-3-6-22(24(28)12-17)21-5-7-25(29)23(13-21)27-14-18-9-19(15-27)11-20(10-18)16-27/h3-8,12-13,18-20,29H,2,9-11,14-16H2,1H3/b8-4+
InChIKeyFCVDFDQEUJZZDO-XBXARRHUSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate
CID 87382209
ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate
CID 90798682
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
(E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid
CID 25023779
(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid
CID 25023777
(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-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
CID 22134784
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 22134783
2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol
CID 136503999
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate
CID 77277166
3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 74064216
ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate
CID 137037476

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate (CID 87382140) is ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate?
The InChIKey is FCVDFDQEUJZZDO-XBXARRHUSA-N. The full InChI is InChI=1S/C27H29ClO3/c1-2-31-26(30)8-4-17-3-6-22(24(28)12-17)21-5-7-25(29)23(13-21)27-14-18-9-19(15-27)11-20(10-18)16-27/h3-8,12-13,18-20,29H,2,9-11,14-16H2,1H3/b8-4+.
What are the key properties of ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate?
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate has a molecular weight of 436.98 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate is sourced from PubChem (CID 87382140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).