2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid

C18H14O5 — CID 139756012

IUPAC2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid
SMILESO=C(O)C=C1COc2c(OCc3ccccc3)cccc2C1=O
InChIInChI=1S/C18H14O5/c19-16(20)9-13-11-23-18-14(17(13)21)7-4-8-15(18)22-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,20)
InChIKeyHTCVEBVGTGMCGJ-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.85
Rot. Bonds4

About 2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid

2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid (PubChem CID 139756012) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid
PubChem CID139756012
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid
SMILESO=C(O)C=C1COc2c(OCc3ccccc3)cccc2C1=O
InChIInChI=1S/C18H14O5/c19-16(20)9-13-11-23-18-14(17(13)21)7-4-8-15(18)22-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,20)
InChIKeyHTCVEBVGTGMCGJ-UHFFFAOYSA-N
XLogP2.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-phenylmethoxy-2H-chromene-3-carbaldehyde
CID 10611787
6,7-dimethoxy-5-phenylmethoxy-1-benzofuran-3-one
CID 86192191
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxy-8-phenylmethoxychromen-4-one
CID 10550673
methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 2439631
methyl 4-[[2-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 3898800
(3E)-8-methoxy-3-[(2-prop-2-enoxyphenyl)methylidene]chromen-4-one
CID 86842499
(NE)-N-[(8-phenylmethoxy-2H-chromen-3-yl)methylidene]hydroxylamine
CID 10588898
(4S)-8-phenylmethoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 99499848
4-phenylmethoxy-1,3-benzodioxole
CID 14180566
(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid
CID 68770096
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
4-hydroxy-5-methyl-6-phenylmethoxy-3H-2-benzofuran-1-one
CID 163961951

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid?
The IUPAC name of 2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid (CID 139756012) is 2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid.
What is the SMILES notation for 2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid?
The canonical SMILES for 2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid is O=C(O)C=C1COc2c(OCc3ccccc3)cccc2C1=O.
What is the InChIKey of 2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid?
The InChIKey is HTCVEBVGTGMCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c19-16(20)9-13-11-23-18-14(17(13)21)7-4-8-15(18)22-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of 2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid?
2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid has a molecular weight of 310.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid is sourced from PubChem (CID 139756012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).