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

C21H18O5 — CID 7066931

IUPAC3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCCOc1ccc(/C=C/C(=O)c2cc3ccccc3oc2=O)cc1OC
InChIInChI=1S/C21H18O5/c1-3-25-19-11-9-14(12-20(19)24-2)8-10-17(22)16-13-15-6-4-5-7-18(15)26-21(16)23/h4-13H,3H2,1-2H3/b10-8+
InChIKeyILGYOIOHGGNQLD-CSKARUKUSA-N
MW350.37 g/mol
LogP4.10
Rot. Bonds6

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

3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one (PubChem CID 7066931) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
PubChem CID7066931
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCCOc1ccc(/C=C/C(=O)c2cc3ccccc3oc2=O)cc1OC
InChIInChI=1S/C21H18O5/c1-3-25-19-11-9-14(12-20(19)24-2)8-10-17(22)16-13-15-6-4-5-7-18(15)26-21(16)23/h4-13H,3H2,1-2H3/b10-8+
InChIKeyILGYOIOHGGNQLD-CSKARUKUSA-N
XLogP4.10
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
CID 8829069
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
CID 139238275
2-[4-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 4812885
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 6019404
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 135391714
3-[(2-oxochromene-3-carbonyl)amino]propyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185086
(2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 102460368
3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid
CID 160520806

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one (CID 7066931) is 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one is CCOc1ccc(/C=C/C(=O)c2cc3ccccc3oc2=O)cc1OC.
What is the InChIKey of 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is ILGYOIOHGGNQLD-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18O5/c1-3-25-19-11-9-14(12-20(19)24-2)8-10-17(22)16-13-15-6-4-5-7-18(15)26-21(16)23/h4-13H,3H2,1-2H3/b10-8+.
What are the key properties of 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one?
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 350.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 7066931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).