methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate

C24H24N2O5 — CID 24762691

IUPACmethyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate
SMILESC=CCc1cccc2cc(C(=O)Nc3ccc(CNCCC(=O)OC)cc3)c(=O)oc12
InChIInChI=1S/C24H24N2O5/c1-3-5-17-6-4-7-18-14-20(24(29)31-22(17)18)23(28)26-19-10-8-16(9-11-19)15-25-13-12-21(27)30-2/h3-4,6-11,14,25H,1,5,12-13,15H2,2H3,(H,26,28)
InChIKeyMDFPDLPBQJXWEY-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.43
Rot. Bonds9

About methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate

methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate (PubChem CID 24762691) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate
PubChem CID24762691
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate
SMILESC=CCc1cccc2cc(C(=O)Nc3ccc(CNCCC(=O)OC)cc3)c(=O)oc12
InChIInChI=1S/C24H24N2O5/c1-3-5-17-6-4-7-18-14-20(24(29)31-22(17)18)23(28)26-19-10-8-16(9-11-19)15-25-13-12-21(27)30-2/h3-4,6-11,14,25H,1,5,12-13,15H2,2H3,(H,26,28)
InChIKeyMDFPDLPBQJXWEY-UHFFFAOYSA-N
XLogP3.43
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 1108271
N-(3-hydroxyphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 804653
N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 810659
3-(2-oxo-8-prop-2-enylchromene-3-carbonyl)-8-prop-2-enylchromen-2-one
CID 56694172
N-(2-bromophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 611701
N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide
CID 1122732
N-cyclohexyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 785044
2-oxo-8-prop-2-enyl-N-(1,2,4-triazol-4-yl)chromene-3-carboxamide
CID 21176516
N-(2-oxo-8-prop-2-enylchromen-3-yl)acetamide
CID 763579
N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 2888714
N'-(2-oxo-8-prop-2-enylchromene-3-carbonyl)pyridine-4-carbohydrazide
CID 785049
8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 87600047

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate?
The IUPAC name of methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate (CID 24762691) is methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate?
The canonical SMILES for methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate is C=CCc1cccc2cc(C(=O)Nc3ccc(CNCCC(=O)OC)cc3)c(=O)oc12.
What is the InChIKey of methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate?
The InChIKey is MDFPDLPBQJXWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-3-5-17-6-4-7-18-14-20(24(29)31-22(17)18)23(28)26-19-10-8-16(9-11-19)15-25-13-12-21(27)30-2/h3-4,6-11,14,25H,1,5,12-13,15H2,2H3,(H,26,28).
What are the key properties of methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate?
methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate has a molecular weight of 420.47 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate is sourced from PubChem (CID 24762691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).