(4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone

C28H22O4 — CID 89122804

IUPAC(4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1cccc(C(=O)c2oc3ccc(C(=C)C)c(OC)c3c2-c2ccccc2)c1
InChIInChI=1S/C28H22O4/c1-5-16-31-21-13-9-12-20(17-21)26(29)28-24(19-10-7-6-8-11-19)25-23(32-28)15-14-22(18(2)3)27(25)30-4/h1,6-15,17H,2,16H2,3-4H3
InChIKeyYODHROCCPVFELW-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.38
Rot. Bonds7

About (4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone

(4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone (PubChem CID 89122804) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is (4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone.

Molecular Properties

Compound Name(4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone
PubChem CID89122804
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name(4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1cccc(C(=O)c2oc3ccc(C(=C)C)c(OC)c3c2-c2ccccc2)c1
InChIInChI=1S/C28H22O4/c1-5-16-31-21-13-9-12-20(17-21)26(29)28-24(19-10-7-6-8-11-19)25-23(32-28)15-14-22(18(2)3)27(25)30-4/h1,6-15,17H,2,16H2,3-4H3
InChIKeyYODHROCCPVFELW-UHFFFAOYSA-N
XLogP6.38
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(3-but-3-enoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600205
8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600052
[1-(4-methoxyphenyl)-8-phenylmethoxybenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 71485851
8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44552830
8-(3-decoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008457
(3-butoxyphenyl)-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone
CID 70668322
(3-hexoxyphenyl)-(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)methanone
CID 70668364
4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one
CID 44600368
8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44599241
[2,4-bis(prop-2-ynoxy)phenyl]-phenylmethanone
CID 154134222
4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one
CID 44600371
(4-methyl-2-methylidene-9-phenylfuro[2,3-h]chromen-8-yl)-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 70668387

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone?
The IUPAC name of (4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone (CID 89122804) is (4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone.
What is the SMILES notation for (4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone?
The canonical SMILES for (4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone is C#CCOc1cccc(C(=O)c2oc3ccc(C(=C)C)c(OC)c3c2-c2ccccc2)c1.
What is the InChIKey of (4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone?
The InChIKey is YODHROCCPVFELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c1-5-16-31-21-13-9-12-20(17-21)26(29)28-24(19-10-7-6-8-11-19)25-23(32-28)15-14-22(18(2)3)27(25)30-4/h1,6-15,17H,2,16H2,3-4H3.
What are the key properties of (4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone?
(4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone has a molecular weight of 422.48 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-phenyl-5-prop-1-en-2-yl-1-benzofuran-2-yl)-(3-prop-2-ynoxyphenyl)methanone is sourced from PubChem (CID 89122804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).