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

C32H30ClO3- — CID 22134783

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
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)/p-1/b11-7+
InChIKeyAZFHOZCNLZFFHR-YRNVUSSQSA-M
MW498.04 g/mol
LogP6.82
Rot. Bonds7

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

(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate (PubChem CID 22134783) has the molecular formula C32H30ClO3- and a molecular weight of 498.04 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
PubChem CID22134783
Molecular FormulaC32H30ClO3-
Molecular Weight498.04 g/mol
Exact Mass497.19
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
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)/p-1/b11-7+
InChIKeyAZFHOZCNLZFFHR-YRNVUSSQSA-M
XLogP6.82
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate (CID 22134783) is (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate 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-enoate?
The InChIKey is AZFHOZCNLZFFHR-YRNVUSSQSA-M. 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)/p-1/b11-7+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate?
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate has a molecular weight of 498.04 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate is sourced from PubChem (CID 22134783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).