4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid

C26H22O3S — CID 54528150

IUPAC4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC1(C)CC=C(c2cccs2)c2ccc(C(=O)C=Cc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C26H22O3S/c1-26(2)14-13-21(24-4-3-15-30-24)20-11-10-19(16-22(20)26)23(27)12-7-17-5-8-18(9-6-17)25(28)29/h3-13,15-16H,14H2,1-2H3,(H,28,29)
InChIKeyYUOUDEXGOMBAIH-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.46
Rot. Bonds5

About 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid

4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 54528150) has the molecular formula C26H22O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID54528150
Molecular FormulaC26H22O3S
Molecular Weight414.53 g/mol
Exact Mass414.13
IUPAC Name4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC1(C)CC=C(c2cccs2)c2ccc(C(=O)C=Cc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C26H22O3S/c1-26(2)14-13-21(24-4-3-15-30-24)20-11-10-19(16-22(20)26)23(27)12-7-17-5-8-18(9-6-17)25(28)29/h3-13,15-16H,14H2,1-2H3,(H,28,29)
InChIKeyYUOUDEXGOMBAIH-UHFFFAOYSA-N
XLogP6.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid with MolForge

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Related Compounds

4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54296652
1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 140992150
4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane
CID 70033442
2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 70347469
2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 67594552
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 8832153
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
CID 21041598
sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate
CID 21041632
4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid
CID 14523639
2-[4-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-thiophen-2-ylphenoxy]-2-methylpropanoic acid
CID 87941272

Frequently Asked Questions

What is the IUPAC name of 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid (CID 54528150) is 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid is CC1(C)CC=C(c2cccs2)c2ccc(C(=O)C=Cc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is YUOUDEXGOMBAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O3S/c1-26(2)14-13-21(24-4-3-15-30-24)20-11-10-19(16-22(20)26)23(27)12-7-17-5-8-18(9-6-17)25(28)29/h3-13,15-16H,14H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid?
4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 414.53 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 54528150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).