(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

C23H18O3 — CID 155560364

IUPAC(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/C2=Cc3c(ccc4ccccc34)OC2)cc1
InChIInChI=1S/C23H18O3/c1-25-19-10-7-18(8-11-19)22(24)12-6-16-14-21-20-5-3-2-4-17(20)9-13-23(21)26-15-16/h2-14H,15H2,1H3/b12-6+
InChIKeyVGKLJJYYARHSAF-WUXMJOGZSA-N
MW342.39 g/mol
LogP5.06
Rot. Bonds4

About (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 155560364) has the molecular formula C23H18O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID155560364
Molecular FormulaC23H18O3
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Name(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/C2=Cc3c(ccc4ccccc34)OC2)cc1
InChIInChI=1S/C23H18O3/c1-25-19-10-7-18(8-11-19)22(24)12-6-16-14-21-20-5-3-2-4-17(20)9-13-23(21)26-15-16/h2-14H,15H2,1H3/b12-6+
InChIKeyVGKLJJYYARHSAF-WUXMJOGZSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 155560364) is (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/C2=Cc3c(ccc4ccccc34)OC2)cc1.
What is the InChIKey of (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VGKLJJYYARHSAF-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H18O3/c1-25-19-10-7-18(8-11-19)22(24)12-6-16-14-21-20-5-3-2-4-17(20)9-13-23(21)26-15-16/h2-14H,15H2,1H3/b12-6+.
What are the key properties of (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 342.39 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155560364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).