1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H25ClN4O4 — CID 52915304

IUPAC1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C30H25ClN4O4/c1-18-26(27(36)25-17-35(34-32-25)16-19-2-12-24(31)13-3-19)28(39-33-18)22-6-4-20(5-7-22)21-8-10-23(11-9-21)30(14-15-30)29(37)38/h2-13,17,27,36H,14-16H2,1H3,(H,37,38)
InChIKeyPADCPNUVTGUGRA-UHFFFAOYSA-N
MW541.01 g/mol
LogP5.81
Rot. Bonds8

About 1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 52915304) has the molecular formula C30H25ClN4O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID52915304
Molecular FormulaC30H25ClN4O4
Molecular Weight541.01 g/mol
Exact Mass540.16
IUPAC Name1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C30H25ClN4O4/c1-18-26(27(36)25-17-35(34-32-25)16-19-2-12-24(31)13-3-19)28(39-33-18)22-6-4-20(5-7-22)21-8-10-23(11-9-21)30(14-15-30)29(37)38/h2-13,17,27,36H,14-16H2,1H3,(H,37,38)
InChIKeyPADCPNUVTGUGRA-UHFFFAOYSA-N
XLogP5.81
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 52915304) is 1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)c1cn(Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PADCPNUVTGUGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O4/c1-18-26(27(36)25-17-35(34-32-25)16-19-2-12-24(31)13-3-19)28(39-33-18)22-6-4-20(5-7-22)21-8-10-23(11-9-21)30(14-15-30)29(37)38/h2-13,17,27,36H,14-16H2,1H3,(H,37,38).
What are the key properties of 1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 541.01 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 52915304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).