4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid

C20H19ClN2O3 — CID 4672917

IUPAC4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid
SMILESO=C1Nc2c(Cl)cc(-c3ccc(C(=O)O)cc3)cc2C2(CCCCC2)N1
InChIInChI=1S/C20H19ClN2O3/c21-16-11-14(12-4-6-13(7-5-12)18(24)25)10-15-17(16)22-19(26)23-20(15)8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2,(H,24,25)(H2,22,23,26)
InChIKeyZOSTZZLCBBHOHV-UHFFFAOYSA-N
MW370.84 g/mol
LogP5.00
Rot. Bonds2

About 4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid

4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid (PubChem CID 4672917) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid
PubChem CID4672917
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid
SMILESO=C1Nc2c(Cl)cc(-c3ccc(C(=O)O)cc3)cc2C2(CCCCC2)N1
InChIInChI=1S/C20H19ClN2O3/c21-16-11-14(12-4-6-13(7-5-12)18(24)25)10-15-17(16)22-19(26)23-20(15)8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2,(H,24,25)(H2,22,23,26)
InChIKeyZOSTZZLCBBHOHV-UHFFFAOYSA-N
XLogP5.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid?
The IUPAC name of 4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid (CID 4672917) is 4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid.
What is the SMILES notation for 4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid?
The canonical SMILES for 4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid is O=C1Nc2c(Cl)cc(-c3ccc(C(=O)O)cc3)cc2C2(CCCCC2)N1.
What is the InChIKey of 4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid?
The InChIKey is ZOSTZZLCBBHOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c21-16-11-14(12-4-6-13(7-5-12)18(24)25)10-15-17(16)22-19(26)23-20(15)8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2,(H,24,25)(H2,22,23,26).
What are the key properties of 4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid?
4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid has a molecular weight of 370.84 g/mol, XLogP of 5.00, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-2-oxospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-6-yl)benzoic acid is sourced from PubChem (CID 4672917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).