methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate

C26H21NO5 — CID 36930589

IUPACmethyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c(C)c1
InChIInChI=1S/C26H21NO5/c1-15-14-18(26(30)31-3)12-13-21(15)27-25(29)20-11-7-10-19-22(28)16(2)23(32-24(19)20)17-8-5-4-6-9-17/h4-14H,1-3H3,(H,27,29)
InChIKeyLMWCEELUYGYYIK-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.12
Rot. Bonds4

About methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate

methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate (PubChem CID 36930589) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate
PubChem CID36930589
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Namemethyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c(C)c1
InChIInChI=1S/C26H21NO5/c1-15-14-18(26(30)31-3)12-13-21(15)27-25(29)20-11-7-10-19-22(28)16(2)23(32-24(19)20)17-8-5-4-6-9-17/h4-14H,1-3H3,(H,27,29)
InChIKeyLMWCEELUYGYYIK-UHFFFAOYSA-N
XLogP5.12
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 9097604
3-methyl-N-[4-methyl-2-(methylcarbamoyl)phenyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 167935390
N-(4-carbamoylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8884598
N-[2-(difluoromethoxy)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 26894946
3-methyl-N-(3-methyl-2-pyridinyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 42537286
N-tert-butyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8779941
N-[4-(cyclopropylcarbamoyl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 46553863
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8701875
methyl 4-[(2-methoxybenzoyl)amino]-3-methylbenzoate
CID 36928114
N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 55878876
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 42125425
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 52706882

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate (CID 36930589) is methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate?
The InChIKey is LMWCEELUYGYYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-15-14-18(26(30)31-3)12-13-21(15)27-25(29)20-11-7-10-19-22(28)16(2)23(32-24(19)20)17-8-5-4-6-9-17/h4-14H,1-3H3,(H,27,29).
What are the key properties of methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate?
methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate has a molecular weight of 427.46 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]benzoate is sourced from PubChem (CID 36930589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).