4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid

C19H16O3 — CID 8832153

IUPAC4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C19H16O3/c20-18(17-10-9-14-2-1-3-16(14)12-17)11-6-13-4-7-15(8-5-13)19(21)22/h4-12H,1-3H2,(H,21,22)/b11-6+
InChIKeyCUSFMPBUWLYPGY-IZZDOVSWSA-N
MW292.33 g/mol
LogP3.77
Rot. Bonds4

About 4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 8832153) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID8832153
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C19H16O3/c20-18(17-10-9-14-2-1-3-16(14)12-17)11-6-13-4-7-15(8-5-13)19(21)22/h4-12H,1-3H2,(H,21,22)/b11-6+
InChIKeyCUSFMPBUWLYPGY-IZZDOVSWSA-N
XLogP3.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hydroxyphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-en-1-one
CID 27111136
(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
CID 6199583
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8832164
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-phenylprop-2-enylidene]hydroxylamine
CID 173488881
2-(2,3-dihydro-1H-inden-5-yl)prop-2-enoic acid
CID 57251163
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6439249

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid (CID 8832153) is 4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is CUSFMPBUWLYPGY-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H16O3/c20-18(17-10-9-14-2-1-3-16(14)12-17)11-6-13-4-7-15(8-5-13)19(21)22/h4-12H,1-3H2,(H,21,22)/b11-6+.
What are the key properties of 4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 8832153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).