4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

C32H39N3O6 — CID 163395375

IUPAC4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)Nc1cc(C)ccc1C(=O)NC1CCC(C)CC1
InChIInChI=1S/C32H39N3O6/c1-19-5-8-22(9-6-19)34-29(36)24-10-7-20(2)15-26(24)35-30(37)25-17-27(21(18-33)16-28(25)40-4)41-23-11-13-32(3,14-12-23)31(38)39/h7,10,15-17,19,22-23H,5-6,8-9,11-14H2,1-4H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyQDGHIDLQJWOESJ-UHFFFAOYSA-N
MW561.68 g/mol
LogP5.85
Rot. Bonds8

About 4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 163395375) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID163395375
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)Nc1cc(C)ccc1C(=O)NC1CCC(C)CC1
InChIInChI=1S/C32H39N3O6/c1-19-5-8-22(9-6-19)34-29(36)24-10-7-20(2)15-26(24)35-30(37)25-17-27(21(18-33)16-28(25)40-4)41-23-11-13-32(3,14-12-23)31(38)39/h7,10,15-17,19,22-23H,5-6,8-9,11-14H2,1-4H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyQDGHIDLQJWOESJ-UHFFFAOYSA-N
XLogP5.85
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 163395375) is 4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)Nc1cc(C)ccc1C(=O)NC1CCC(C)CC1.
What is the InChIKey of 4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is QDGHIDLQJWOESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-19-5-8-22(9-6-19)34-29(36)24-10-7-20(2)15-26(24)35-30(37)25-17-27(21(18-33)16-28(25)40-4)41-23-11-13-32(3,14-12-23)31(38)39/h7,10,15-17,19,22-23H,5-6,8-9,11-14H2,1-4H3,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-methoxy-5-[[5-methyl-2-[(4-methylcyclohexyl)carbamoyl]phenyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163395375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).