2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid

C25H17Cl2N3O5 — CID 91485333

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid
SMILESCn1c(=O)n(-c2ccc(C=C(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2ccccc21
InChIInChI=1S/C25H17Cl2N3O5/c1-29-20-8-3-2-5-16(20)23(32)30(25(29)35)15-11-9-14(10-12-15)13-19(24(33)34)28-22(31)21-17(26)6-4-7-18(21)27/h2-13H,1H3,(H,28,31)(H,33,34)
InChIKeyJKYRPYDSYGLZJG-UHFFFAOYSA-N
MW510.33 g/mol
LogP3.85
Rot. Bonds5

About 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid (PubChem CID 91485333) has the molecular formula C25H17Cl2N3O5 and a molecular weight of 510.33 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid
PubChem CID91485333
Molecular FormulaC25H17Cl2N3O5
Molecular Weight510.33 g/mol
Exact Mass509.05
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid
SMILESCn1c(=O)n(-c2ccc(C=C(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2ccccc21
InChIInChI=1S/C25H17Cl2N3O5/c1-29-20-8-3-2-5-16(20)23(32)30(25(29)35)15-11-9-14(10-12-15)13-19(24(33)34)28-22(31)21-17(26)6-4-7-18(21)27/h2-13H,1H3,(H,28,31)(H,33,34)
InChIKeyJKYRPYDSYGLZJG-UHFFFAOYSA-N
XLogP3.85
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.33
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid (CID 91485333) is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid is Cn1c(=O)n(-c2ccc(C=C(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2ccccc21.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid?
The InChIKey is JKYRPYDSYGLZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O5/c1-29-20-8-3-2-5-16(20)23(32)30(25(29)35)15-11-9-14(10-12-15)13-19(24(33)34)28-22(31)21-17(26)6-4-7-18(21)27/h2-13H,1H3,(H,28,31)(H,33,34).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid?
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid has a molecular weight of 510.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 91485333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).