2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid

C26H27NO3 — CID 72534054

IUPAC2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
SMILESCC(=NOCc1ccc(C(C)C)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C26H27NO3/c1-18(2)22-9-7-20(8-10-22)17-30-27-19(3)23-11-13-24(14-12-23)25-6-4-5-21(15-25)16-26(28)29/h4-15,18H,16-17H2,1-3H3,(H,28,29)
InChIKeyNWUSWXMCFBCDNF-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.04
Rot. Bonds8

About 2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid

2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid (PubChem CID 72534054) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
PubChem CID72534054
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
SMILESCC(=NOCc1ccc(C(C)C)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C26H27NO3/c1-18(2)22-9-7-20(8-10-22)17-30-27-19(3)23-11-13-24(14-12-23)25-6-4-5-21(15-25)16-26(28)29/h4-15,18H,16-17H2,1-3H3,(H,28,29)
InChIKeyNWUSWXMCFBCDNF-UHFFFAOYSA-N
XLogP6.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid (CID 72534054) is 2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid is CC(=NOCc1ccc(C(C)C)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
The InChIKey is NWUSWXMCFBCDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-18(2)22-9-7-20(8-10-22)17-30-27-19(3)23-11-13-24(14-12-23)25-6-4-5-21(15-25)16-26(28)29/h4-15,18H,16-17H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid has a molecular weight of 401.51 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 72534054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).