4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid

C23H27NO3 — CID 14186449

IUPAC4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
SMILESCc1cc2c(cc1NC(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27NO3/c1-14-12-17-18(23(4,5)11-10-22(17,2)3)13-19(14)24-20(25)15-6-8-16(9-7-15)21(26)27/h6-9,12-13H,10-11H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyPMVPBNHYUQQVEK-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.29
Rot. Bonds3

About 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid

4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid (PubChem CID 14186449) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
PubChem CID14186449
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
SMILESCc1cc2c(cc1NC(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27NO3/c1-14-12-17-18(23(4,5)11-10-22(17,2)3)13-19(14)24-20(25)15-6-8-16(9-7-15)21(26)27/h6-9,12-13H,10-11H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyPMVPBNHYUQQVEK-UHFFFAOYSA-N
XLogP5.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid (CID 14186449) is 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid is Cc1cc2c(cc1NC(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid?
The InChIKey is PMVPBNHYUQQVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-14-12-17-18(23(4,5)11-10-22(17,2)3)13-19(14)24-20(25)15-6-8-16(9-7-15)21(26)27/h6-9,12-13H,10-11H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid?
4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid has a molecular weight of 365.47 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 14186449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).