3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one

C20H16O5 — CID 54684783

IUPAC3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
SMILESCCOc1cccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C20H16O5/c1-2-24-14-7-5-6-13(12-14)10-11-16(21)18-19(22)15-8-3-4-9-17(15)25-20(18)23/h3-12,22H,2H2,1H3/b11-10+
InChIKeyYUUTZXHLANQFEI-ZHACJKMWSA-N
MW336.34 g/mol
LogP3.79
Rot. Bonds5

About 3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one

3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one (PubChem CID 54684783) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
PubChem CID54684783
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
SMILESCCOc1cccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C20H16O5/c1-2-24-14-7-5-6-13(12-14)10-11-16(21)18-19(22)15-8-3-4-9-17(15)25-20(18)23/h3-12,22H,2H2,1H3/b11-10+
InChIKeyYUUTZXHLANQFEI-ZHACJKMWSA-N
XLogP3.79
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
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

4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 59008832
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54715835
4-methoxy-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one
CID 147240010
3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one
CID 143019370
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 54725032
3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 135391714
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 54689753
2-[3-[(E)-3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 23131894

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one (CID 54684783) is 3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one is CCOc1cccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one?
The InChIKey is YUUTZXHLANQFEI-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H16O5/c1-2-24-14-7-5-6-13(12-14)10-11-16(21)18-19(22)15-8-3-4-9-17(15)25-20(18)23/h3-12,22H,2H2,1H3/b11-10+.
What are the key properties of 3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one?
3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one has a molecular weight of 336.34 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54684783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).