3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid

C34H41N3O4 — CID 71736712

IUPAC3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid
SMILESCCn1c(CCCc2ccc(-c3ccc(OC)c(CCC(=O)O)c3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C34H41N3O4/c1-6-36-31(35-37(33(36)40)23-25-12-18-29(19-13-25)34(2,3)4)9-7-8-24-10-14-26(15-11-24)27-16-20-30(41-5)28(22-27)17-21-32(38)39/h10-16,18-20,22H,6-9,17,21,23H2,1-5H3,(H,38,39)
InChIKeyDHCTYZAHYIFCTG-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.28
Rot. Bonds12

About 3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid

3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid (PubChem CID 71736712) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid
PubChem CID71736712
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Name3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid
SMILESCCn1c(CCCc2ccc(-c3ccc(OC)c(CCC(=O)O)c3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C34H41N3O4/c1-6-36-31(35-37(33(36)40)23-25-12-18-29(19-13-25)34(2,3)4)9-7-8-24-10-14-26(15-11-24)27-16-20-30(41-5)28(22-27)17-21-32(38)39/h10-16,18-20,22H,6-9,17,21,23H2,1-5H3,(H,38,39)
InChIKeyDHCTYZAHYIFCTG-UHFFFAOYSA-N
XLogP6.28
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid (CID 71736712) is 3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid is CCn1c(CCCc2ccc(-c3ccc(OC)c(CCC(=O)O)c3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of 3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid?
The InChIKey is DHCTYZAHYIFCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-6-36-31(35-37(33(36)40)23-25-12-18-29(19-13-25)34(2,3)4)9-7-8-24-10-14-26(15-11-24)27-16-20-30(41-5)28(22-27)17-21-32(38)39/h10-16,18-20,22H,6-9,17,21,23H2,1-5H3,(H,38,39).
What are the key properties of 3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid?
3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid has a molecular weight of 555.72 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 71736712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).