7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one

C21H20O3 — CID 178110195

IUPAC7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one
SMILESCOc1ccc(/C=C/c2ccc3c(C(C)C)cc(=O)oc3c2)cc1
InChIInChI=1S/C21H20O3/c1-14(2)19-13-21(22)24-20-12-16(8-11-18(19)20)5-4-15-6-9-17(23-3)10-7-15/h4-14H,1-3H3/b5-4+
InChIKeyGCGHQTRVEDDHRM-SNAWJCMRSA-N
MW320.39 g/mol
LogP5.10
Rot. Bonds4

About 7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one

7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one (PubChem CID 178110195) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one
PubChem CID178110195
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one
SMILESCOc1ccc(/C=C/c2ccc3c(C(C)C)cc(=O)oc3c2)cc1
InChIInChI=1S/C21H20O3/c1-14(2)19-13-21(22)24-20-12-16(8-11-18(19)20)5-4-15-6-9-17(23-3)10-7-15/h4-14H,1-3H3/b5-4+
InChIKeyGCGHQTRVEDDHRM-SNAWJCMRSA-N
XLogP5.10
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methylchromen-2-one
CID 15092135
7-methyl-4-propan-2-ylchromen-2-one
CID 89182688
6-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one
CID 134133463
7-amino-4-propan-2-ylchromen-2-one
CID 134375353
4-methoxy-6-[(E)-2-[4-[(E)-2-(4-methoxy-6-oxopyran-2-yl)ethenyl]phenyl]ethenyl]pyran-2-one
CID 57325500
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-7-methoxychromen-2-one
CID 46845156
7-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylchromen-2-one
CID 52945027
7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one
CID 124854798
7-[(3-fluoro-4-methoxyphenyl)methoxy]-4-propan-2-ylchromen-2-one
CID 112788248
7-[2-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one
CID 171118238
(2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate
CID 56549319
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one?
The IUPAC name of 7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one (CID 178110195) is 7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one.
What is the SMILES notation for 7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one?
The canonical SMILES for 7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one is COc1ccc(/C=C/c2ccc3c(C(C)C)cc(=O)oc3c2)cc1.
What is the InChIKey of 7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one?
The InChIKey is GCGHQTRVEDDHRM-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H20O3/c1-14(2)19-13-21(22)24-20-12-16(8-11-18(19)20)5-4-15-6-9-17(23-3)10-7-15/h4-14H,1-3H3/b5-4+.
What are the key properties of 7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one?
7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one has a molecular weight of 320.39 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one is sourced from PubChem (CID 178110195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).