4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid

C25H27NO3 — CID 10475462

IUPAC4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2)cc(=O)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C25H27NO3/c1-24(2)10-11-25(3,4)19-13-21-17(12-18(19)24)22(27)14-20(26(21)5)15-6-8-16(9-7-15)23(28)29/h6-9,12-14H,10-11H2,1-5H3,(H,28,29)
InChIKeyXXBCNFBUFKMUKE-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.25
Rot. Bonds2

About 4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid

4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid (PubChem CID 10475462) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid
PubChem CID10475462
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2)cc(=O)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C25H27NO3/c1-24(2)10-11-25(3,4)19-13-21-17(12-18(19)24)22(27)14-20(26(21)5)15-6-8-16(9-7-15)23(28)29/h6-9,12-14H,10-11H2,1-5H3,(H,28,29)
InChIKeyXXBCNFBUFKMUKE-UHFFFAOYSA-N
XLogP5.25
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid?
The IUPAC name of 4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid (CID 10475462) is 4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid?
The canonical SMILES for 4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid is Cn1c(-c2ccc(C(=O)O)cc2)cc(=O)c2cc3c(cc21)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid?
The InChIKey is XXBCNFBUFKMUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-24(2)10-11-25(3,4)19-13-21-17(12-18(19)24)22(27)14-20(26(21)5)15-6-8-16(9-7-15)23(28)29/h6-9,12-14H,10-11H2,1-5H3,(H,28,29).
What are the key properties of 4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid?
4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid is sourced from PubChem (CID 10475462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).