[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate

C25H21NO5 — CID 135265503

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)c1ccccc1C
InChIInChI=1S/C25H21NO5/c1-16-8-4-5-9-18(16)25(28)31-23-14-17(12-13-22(23)29-3)26(2)20-15-24(27)30-21-11-7-6-10-19(20)21/h4-15H,1-3H3
InChIKeyJLCPSLPCLQIRTN-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.10
Rot. Bonds5

About [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate (PubChem CID 135265503) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate
PubChem CID135265503
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)c1ccccc1C
InChIInChI=1S/C25H21NO5/c1-16-8-4-5-9-18(16)25(28)31-23-14-17(12-13-22(23)29-3)26(2)20-15-24(27)30-21-11-7-6-10-19(20)21/h4-15H,1-3H3
InChIKeyJLCPSLPCLQIRTN-UHFFFAOYSA-N
XLogP5.10
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-Methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one
CID 134163558
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 769398
3-(Trifluoromethyl)phenyl 2-(3-methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 16031189
N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-N-methyl-4-phenylbenzamide
CID 9954518
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] acetate
CID 135259617
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate
CID 135259623
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate
CID 135259628
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate
CID 135259673
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate
CID 135265395
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate
CID 135265398
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-chloroacetate
CID 135265405
[2-Methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate
CID 135265431

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate (CID 135265503) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)c1ccccc1C.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate?
The InChIKey is JLCPSLPCLQIRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-16-8-4-5-9-18(16)25(28)31-23-14-17(12-13-22(23)29-3)26(2)20-15-24(27)30-21-11-7-6-10-19(20)21/h4-15H,1-3H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate has a molecular weight of 415.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylbenzoate is sourced from PubChem (CID 135265503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).