3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid

C25H25ClO3 — CID 74064216

IUPAC3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2Cl)cc1
InChIInChI=1S/C25H25ClO3/c26-22-11-23(27)21(25-12-16-7-17(13-25)9-18(8-16)14-25)10-20(22)19-4-1-15(2-5-19)3-6-24(28)29/h1-6,10-11,16-18,27H,7-9,12-14H2,(H,28,29)
InChIKeyFSZNFILHAWMKCB-UHFFFAOYSA-N
MW408.93 g/mol
LogP6.28
Rot. Bonds4

About 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid

3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid (PubChem CID 74064216) has the molecular formula C25H25ClO3 and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
PubChem CID74064216
Molecular FormulaC25H25ClO3
Molecular Weight408.93 g/mol
Exact Mass408.15
IUPAC Name3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2Cl)cc1
InChIInChI=1S/C25H25ClO3/c26-22-11-23(27)21(25-12-16-7-17(13-25)9-18(8-16)14-25)10-20(22)19-4-1-15(2-5-19)3-6-24(28)29/h1-6,10-11,16-18,27H,7-9,12-14H2,(H,28,29)
InChIKeyFSZNFILHAWMKCB-UHFFFAOYSA-N
XLogP6.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid (CID 74064216) is 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2Cl)cc1.
What is the InChIKey of 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The InChIKey is FSZNFILHAWMKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO3/c26-22-11-23(27)21(25-12-16-7-17(13-25)9-18(8-16)14-25)10-20(22)19-4-1-15(2-5-19)3-6-24(28)29/h1-6,10-11,16-18,27H,7-9,12-14H2,(H,28,29).
What are the key properties of 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid has a molecular weight of 408.93 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 74064216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).