3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one

C22H20O6 — CID 46369190

IUPAC3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
SMILESCCOc1ccc(/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)cc1OC
InChIInChI=1S/C22H20O6/c1-4-27-19-10-6-14(11-21(19)26-3)5-9-18(23)17-12-15-7-8-16(25-2)13-20(15)28-22(17)24/h5-13H,4H2,1-3H3/b9-5+
InChIKeyQDARHNFBTHJZIA-WEVVVXLNSA-N
MW380.40 g/mol
LogP4.11
Rot. Bonds7

About 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one

3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one (PubChem CID 46369190) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
PubChem CID46369190
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
SMILESCCOc1ccc(/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)cc1OC
InChIInChI=1S/C22H20O6/c1-4-27-19-10-6-14(11-21(19)26-3)5-9-18(23)17-12-15-7-8-16(25-2)13-20(15)28-22(17)24/h5-13H,4H2,1-3H3/b9-5+
InChIKeyQDARHNFBTHJZIA-WEVVVXLNSA-N
XLogP4.11
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
CID 8829069
[3-(butylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 19185246
[5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate
CID 89188355
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946158
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19186217
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one
CID 14977386
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185233
ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate
CID 91733252

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one?
The IUPAC name of 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one (CID 46369190) is 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one?
The canonical SMILES for 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one is CCOc1ccc(/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)cc1OC.
What is the InChIKey of 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one?
The InChIKey is QDARHNFBTHJZIA-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H20O6/c1-4-27-19-10-6-14(11-21(19)26-3)5-9-18(23)17-12-15-7-8-16(25-2)13-20(15)28-22(17)24/h5-13H,4H2,1-3H3/b9-5+.
What are the key properties of 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one?
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one has a molecular weight of 380.40 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one is sourced from PubChem (CID 46369190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).