2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate

C35H36Cl2F2N4O9 — CID 158764990

IUPAC2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate
SMILESCCOC(=O)C1=C(NC(=O)Nc2cc(C(=O)OC(C)C)c(Cl)cc2F)CCCC1.O=C(O)c1cc(-n2c(=O)[nH]c3c(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C20H24ClFN2O5.C15H12ClFN2O4/c1-4-28-18(25)12-7-5-6-8-16(12)23-20(27)24-17-9-13(14(21)10-15(17)22)19(26)29-11(2)3;16-9-6-10(17)12(5-8(9)14(21)22)19-13(20)7-3-1-2-4-11(7)18-15(19)23/h9-11H,4-8H2,1-3H3,(H2,23,24,27);5-6H,1-4H2,(H,18,23)(H,21,22)
InChIKeyIPDJIFYTNUADDA-UHFFFAOYSA-N
MW765.59 g/mol
LogP6.45
Rot. Bonds8

About 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate

2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate (PubChem CID 158764990) has the molecular formula C35H36Cl2F2N4O9 and a molecular weight of 765.59 g/mol. Its IUPAC name is 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate.

Molecular Properties

Compound Name2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate
PubChem CID158764990
Molecular FormulaC35H36Cl2F2N4O9
Molecular Weight765.59 g/mol
Exact Mass764.18
IUPAC Name2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate
SMILESCCOC(=O)C1=C(NC(=O)Nc2cc(C(=O)OC(C)C)c(Cl)cc2F)CCCC1.O=C(O)c1cc(-n2c(=O)[nH]c3c(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C20H24ClFN2O5.C15H12ClFN2O4/c1-4-28-18(25)12-7-5-6-8-16(12)23-20(27)24-17-9-13(14(21)10-15(17)22)19(26)29-11(2)3;16-9-6-10(17)12(5-8(9)14(21)22)19-13(20)7-3-1-2-4-11(7)18-15(19)23/h9-11H,4-8H2,1-3H3,(H2,23,24,27);5-6H,1-4H2,(H,18,23)(H,21,22)
InChIKeyIPDJIFYTNUADDA-UHFFFAOYSA-N
XLogP6.45
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.59
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate?
The IUPAC name of 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate (CID 158764990) is 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate.
What is the SMILES notation for 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate?
The canonical SMILES for 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate is CCOC(=O)C1=C(NC(=O)Nc2cc(C(=O)OC(C)C)c(Cl)cc2F)CCCC1.O=C(O)c1cc(-n2c(=O)[nH]c3c(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate?
The InChIKey is IPDJIFYTNUADDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O5.C15H12ClFN2O4/c1-4-28-18(25)12-7-5-6-8-16(12)23-20(27)24-17-9-13(14(21)10-15(17)22)19(26)29-11(2)3;16-9-6-10(17)12(5-8(9)14(21)22)19-13(20)7-3-1-2-4-11(7)18-15(19)23/h9-11H,4-8H2,1-3H3,(H2,23,24,27);5-6H,1-4H2,(H,18,23)(H,21,22).
What are the key properties of 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate?
2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate has a molecular weight of 765.59 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)-4-fluorobenzoic acid;propan-2-yl 2-chloro-5-[(2-ethoxycarbonylcyclohexen-1-yl)carbamoylamino]-4-fluorobenzoate is sourced from PubChem (CID 158764990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).