4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one

C20H13NO5 — CID 59008832

IUPAC4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one
SMILES[C-]#[N+]COc1cccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C20H13NO5/c1-21-12-25-14-6-4-5-13(11-14)9-10-16(22)18-19(23)15-7-2-3-8-17(15)26-20(18)24/h2-11,23H,12H2/b10-9+
InChIKeyOXUYKRVEKUYBET-MDZDMXLPSA-N
MW347.33 g/mol
LogP3.65
Rot. Bonds5

About 4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one

4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one (PubChem CID 59008832) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one
PubChem CID59008832
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Name4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one
SMILES[C-]#[N+]COc1cccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C20H13NO5/c1-21-12-25-14-6-4-5-13(11-14)9-10-16(22)18-19(23)15-7-2-3-8-17(15)26-20(18)24/h2-11,23H,12H2/b10-9+
InChIKeyOXUYKRVEKUYBET-MDZDMXLPSA-N
XLogP3.65
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54684783
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-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one
CID 58710107
4-methoxy-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one
CID 147240010
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
3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one
CID 143019370
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
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
2-[3-[3-(4-methoxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 68676880

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one (CID 59008832) is 4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one is [C-]#[N+]COc1cccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one?
The InChIKey is OXUYKRVEKUYBET-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H13NO5/c1-21-12-25-14-6-4-5-13(11-14)9-10-16(22)18-19(23)15-7-2-3-8-17(15)26-20(18)24/h2-11,23H,12H2/b10-9+.
What are the key properties of 4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one?
4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one has a molecular weight of 347.33 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 59008832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).