2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid

C22H22O2 — CID 154926741

IUPAC2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid
SMILESCC/C=C(\CCC)c1c(C#Cc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C22H22O2/c1-3-9-18(10-4-2)21-19(13-8-14-20(21)22(23)24)16-15-17-11-6-5-7-12-17/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)/b18-9+
InChIKeyVKIQRXOMOKNXAX-GIJQJNRQSA-N
MW318.42 g/mol
LogP5.38
Rot. Bonds5

About 2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid

2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid (PubChem CID 154926741) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid
PubChem CID154926741
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid
SMILESCC/C=C(\CCC)c1c(C#Cc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C22H22O2/c1-3-9-18(10-4-2)21-19(13-8-14-20(21)22(23)24)16-15-17-11-6-5-7-12-17/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)/b18-9+
InChIKeyVKIQRXOMOKNXAX-GIJQJNRQSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
CID 139987229
2-[(E)-pent-2-en-2-yl]benzoic acid
CID 168936583
2-pent-1-ynylbenzoic acid
CID 10419975
1-pentan-3-yloxycarbonyl-4-(2-phenylethynyl)naphthalene-2-carboxylic acid
CID 156788946
phthalic acid;propanal
CID 160555514
(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
CID 162373117
5-pentyl-2-(2-phenylethynyl)benzoic acid
CID 170556302
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
3-phenyl-1-[2-(2-phenylethynyl)phenyl]propan-1-one
CID 10662743
1-[2-(2-phenylethynyl)phenyl]hex-5-en-1-one
CID 10659945
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid?
The IUPAC name of 2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid (CID 154926741) is 2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid is CC/C=C(\CCC)c1c(C#Cc2ccccc2)cccc1C(=O)O.
What is the InChIKey of 2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid?
The InChIKey is VKIQRXOMOKNXAX-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H22O2/c1-3-9-18(10-4-2)21-19(13-8-14-20(21)22(23)24)16-15-17-11-6-5-7-12-17/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)/b18-9+.
What are the key properties of 2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid?
2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid has a molecular weight of 318.42 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-3-en-4-yl]-3-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 154926741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).