3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid

C18H14O3 — CID 75076829

IUPAC3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C=CC(=O)c2ccccc2)c1
InChIInChI=1S/C18H14O3/c19-17(16-7-2-1-3-8-16)11-9-14-5-4-6-15(13-14)10-12-18(20)21/h1-13H,(H,20,21)
InChIKeyHICQSTMBZBDPNT-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.68
Rot. Bonds5

About 3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid

3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid (PubChem CID 75076829) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
PubChem CID75076829
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C=CC(=O)c2ccccc2)c1
InChIInChI=1S/C18H14O3/c19-17(16-7-2-1-3-8-16)11-9-14-5-4-6-15(13-14)10-12-18(20)21/h1-13H,(H,20,21)
InChIKeyHICQSTMBZBDPNT-UHFFFAOYSA-N
XLogP3.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.68
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

3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
(E)-1-phenyl-3-(3-sulfanylphenyl)prop-2-en-1-one
CID 101356551
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
CID 70112095
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
(E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one;(E)-4-phenylbut-3-en-2-one
CID 161243705
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
(Z)-3-phenylprop-2-enoic acid
CID 5372954
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid (CID 75076829) is 3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C=CC(=O)c2ccccc2)c1.
What is the InChIKey of 3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid?
The InChIKey is HICQSTMBZBDPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c19-17(16-7-2-1-3-8-16)11-9-14-5-4-6-15(13-14)10-12-18(20)21/h1-13H,(H,20,21).
What are the key properties of 3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid?
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 75076829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).