(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid

C32H31ClO3 — CID 22134784

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C32H31ClO3/c33-29-15-21(7-11-31(34)35)6-9-27(29)26-8-10-30(36-20-22-4-2-1-3-5-22)28(16-26)32-17-23-12-24(18-32)14-25(13-23)19-32/h1-11,15-16,23-25H,12-14,17-20H2,(H,34,35)/b11-7+
InChIKeyAZFHOZCNLZFFHR-YRNVUSSQSA-N
MW499.05 g/mol
LogP8.15
Rot. Bonds7

About (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid

(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid (PubChem CID 22134784) has the molecular formula C32H31ClO3 and a molecular weight of 499.05 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
PubChem CID22134784
Molecular FormulaC32H31ClO3
Molecular Weight499.05 g/mol
Exact Mass498.20
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C32H31ClO3/c33-29-15-21(7-11-31(34)35)6-9-27(29)26-8-10-30(36-20-22-4-2-1-3-5-22)28(16-26)32-17-23-12-24(18-32)14-25(13-23)19-32/h1-11,15-16,23-25H,12-14,17-20H2,(H,34,35)/b11-7+
InChIKeyAZFHOZCNLZFFHR-YRNVUSSQSA-N
XLogP8.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 22134783
3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid
CID 67389605
(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
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-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 173068422
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate
CID 77277166
(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 70922113
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate
CID 77277185
3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
CID 155758933
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 87382140

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid (CID 22134784) is (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is AZFHOZCNLZFFHR-YRNVUSSQSA-N. The full InChI is InChI=1S/C32H31ClO3/c33-29-15-21(7-11-31(34)35)6-9-27(29)26-8-10-30(36-20-22-4-2-1-3-5-22)28(16-26)32-17-23-12-24(18-32)14-25(13-23)19-32/h1-11,15-16,23-25H,12-14,17-20H2,(H,34,35)/b11-7+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 499.05 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 22134784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).