N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide

C27H20ClN3O5 — CID 41077262

IUPACN-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide
SMILESCCOc1cccc2cc(C(=O)Nc3cc(-n4c(C)nc5ccccc5c4=O)ccc3Cl)c(=O)oc12
InChIInChI=1S/C27H20ClN3O5/c1-3-35-23-10-6-7-16-13-19(27(34)36-24(16)23)25(32)30-22-14-17(11-12-20(22)28)31-15(2)29-21-9-5-4-8-18(21)26(31)33/h4-14H,3H2,1-2H3,(H,30,32)
InChIKeyPYWSHDNEIKAMFZ-UHFFFAOYSA-N
MW501.93 g/mol
LogP5.10
Rot. Bonds5

About N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide

N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide (PubChem CID 41077262) has the molecular formula C27H20ClN3O5 and a molecular weight of 501.93 g/mol. Its IUPAC name is N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide
PubChem CID41077262
Molecular FormulaC27H20ClN3O5
Molecular Weight501.93 g/mol
Exact Mass501.11
IUPAC NameN-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide
SMILESCCOc1cccc2cc(C(=O)Nc3cc(-n4c(C)nc5ccccc5c4=O)ccc3Cl)c(=O)oc12
InChIInChI=1S/C27H20ClN3O5/c1-3-35-23-10-6-7-16-13-19(27(34)36-24(16)23)25(32)30-22-14-17(11-12-20(22)28)31-15(2)29-21-9-5-4-8-18(21)26(31)33/h4-14H,3H2,1-2H3,(H,30,32)
InChIKeyPYWSHDNEIKAMFZ-UHFFFAOYSA-N
XLogP5.10
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077192
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-ethoxybenzamide
CID 41077216
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2,3-dimethoxybenzamide
CID 16830447
2,5-dichloro-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077256
2-bromo-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077195
4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077206
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886
8-ethoxy-N-(2-ethylphenyl)-2-oxochromene-3-carboxamide
CID 16645381
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 41077190
8-ethoxy-N-(2-fluorophenyl)-2-oxochromene-3-carboxamide
CID 6460214
5-bromo-2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077291
2,5-dichloro-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41027687

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide (CID 41077262) is N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide is CCOc1cccc2cc(C(=O)Nc3cc(-n4c(C)nc5ccccc5c4=O)ccc3Cl)c(=O)oc12.
What is the InChIKey of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide?
The InChIKey is PYWSHDNEIKAMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O5/c1-3-35-23-10-6-7-16-13-19(27(34)36-24(16)23)25(32)30-22-14-17(11-12-20(22)28)31-15(2)29-21-9-5-4-8-18(21)26(31)33/h4-14H,3H2,1-2H3,(H,30,32).
What are the key properties of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide?
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide has a molecular weight of 501.93 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-8-ethoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 41077262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).