benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene

C30H28O4 — CID 174874153

IUPACbenzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene
SMILESCc1cc(C)cc(C=Cc2ccccc2)c1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C16H16.2C7H6O2/c1-13-10-14(2)12-16(11-13)9-8-15-6-4-3-5-7-15;2*8-7(9)6-4-2-1-3-5-6/h3-12H,1-2H3;2*1-5H,(H,8,9)
InChIKeyVIJINEJPYRFFGI-UHFFFAOYSA-N
MW452.55 g/mol
LogP7.24
Rot. Bonds4

About benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene

benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene (PubChem CID 174874153) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene.

Molecular Properties

Compound Namebenzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene
PubChem CID174874153
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Namebenzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene
SMILESCc1cc(C)cc(C=Cc2ccccc2)c1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C16H16.2C7H6O2/c1-13-10-14(2)12-16(11-13)9-8-15-6-4-3-5-7-15;2*8-7(9)6-4-2-1-3-5-6/h3-12H,1-2H3;2*1-5H,(H,8,9)
InChIKeyVIJINEJPYRFFGI-UHFFFAOYSA-N
XLogP7.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
benzoic acid;4-methylbenzoic acid
CID 71272637
3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid
CID 76916002
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
acetic acid;stilbene
CID 172803728
benzoic acid;methanol
CID 67901482
3-(2-bromoethenyl)benzoic acid
CID 151248021
5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
CID 5246292
benzoic acid;4-methylaniline
CID 86190446
acetaldehyde;benzoic acid
CID 142179743
benzene-1,3,5-triol;benzoic acid
CID 71381756

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene?
The IUPAC name of benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene (CID 174874153) is benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene.
What is the SMILES notation for benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene?
The canonical SMILES for benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene is Cc1cc(C)cc(C=Cc2ccccc2)c1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene?
The InChIKey is VIJINEJPYRFFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16.2C7H6O2/c1-13-10-14(2)12-16(11-13)9-8-15-6-4-3-5-7-15;2*8-7(9)6-4-2-1-3-5-6/h3-12H,1-2H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene?
benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene has a molecular weight of 452.55 g/mol, XLogP of 7.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene is sourced from PubChem (CID 174874153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).