2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid

C18H17NO7 — CID 108793024

IUPAC2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid
SMILESCc1ccc2occ(/C=C/C(=O)NC(CCC(=O)O)C(=O)O)c(=O)c2c1
InChIInChI=1S/C18H17NO7/c1-10-2-5-14-12(8-10)17(23)11(9-26-14)3-6-15(20)19-13(18(24)25)4-7-16(21)22/h2-3,5-6,8-9,13H,4,7H2,1H3,(H,19,20)(H,21,22)(H,24,25)/b6-3+
InChIKeyRSLALZDEXSEYGW-ZZXKWVIFSA-N
MW359.33 g/mol
LogP1.55
Rot. Bonds7

About 2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid

2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid (PubChem CID 108793024) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid
PubChem CID108793024
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid
SMILESCc1ccc2occ(/C=C/C(=O)NC(CCC(=O)O)C(=O)O)c(=O)c2c1
InChIInChI=1S/C18H17NO7/c1-10-2-5-14-12(8-10)17(23)11(9-26-14)3-6-15(20)19-13(18(24)25)4-7-16(21)22/h2-3,5-6,8-9,13H,4,7H2,1H3,(H,19,20)(H,21,22)(H,24,25)/b6-3+
InChIKeyRSLALZDEXSEYGW-ZZXKWVIFSA-N
XLogP1.55
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108793027
2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108804969
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 108747679
(E)-N-(2-butan-2-ylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804948
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
3-(6-methyl-4-oxochromen-3-yl)propanoic acid
CID 16643139
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108805085
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 60657043
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357778

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid (CID 108793024) is 2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid is Cc1ccc2occ(/C=C/C(=O)NC(CCC(=O)O)C(=O)O)c(=O)c2c1.
What is the InChIKey of 2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid?
The InChIKey is RSLALZDEXSEYGW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H17NO7/c1-10-2-5-14-12(8-10)17(23)11(9-26-14)3-6-15(20)19-13(18(24)25)4-7-16(21)22/h2-3,5-6,8-9,13H,4,7H2,1H3,(H,19,20)(H,21,22)(H,24,25)/b6-3+.
What are the key properties of 2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid?
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid has a molecular weight of 359.33 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 108793024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).