4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid

C27H30O3 — CID 10763649

IUPAC4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid
SMILESCOc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30O3/c1-17(9-18-3-5-22(6-4-18)26(28)29)23-7-8-25(30-2)24(13-23)27-14-19-10-20(15-27)12-21(11-19)16-27/h3-9,13,19-21H,10-12,14-16H2,1-2H3,(H,28,29)/b17-9+
InChIKeyDRNWVPYRADPSNR-RQZCQDPDSA-N
MW402.53 g/mol
LogP6.42
Rot. Bonds5

About 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid

4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid (PubChem CID 10763649) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid
PubChem CID10763649
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid
SMILESCOc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30O3/c1-17(9-18-3-5-22(6-4-18)26(28)29)23-7-8-25(30-2)24(13-23)27-14-19-10-20(15-27)12-21(11-19)16-27/h3-9,13,19-21H,10-12,14-16H2,1-2H3,(H,28,29)/b17-9+
InChIKeyDRNWVPYRADPSNR-RQZCQDPDSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid (CID 10763649) is 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid is COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid?
The InChIKey is DRNWVPYRADPSNR-RQZCQDPDSA-N. The full InChI is InChI=1S/C27H30O3/c1-17(9-18-3-5-22(6-4-18)26(28)29)23-7-8-25(30-2)24(13-23)27-14-19-10-20(15-27)12-21(11-19)16-27/h3-9,13,19-21H,10-12,14-16H2,1-2H3,(H,28,29)/b17-9+.
What are the key properties of 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid?
4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid has a molecular weight of 402.53 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 10763649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).