2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid

C24H29NO3 — CID 163956263

IUPAC2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid
SMILESCC1(C)C/C(=C(/c2ccccc2)c2ccc(OCC(=O)O)cc2)CC(C)(N)C1
InChIInChI=1S/C24H29NO3/c1-23(2)13-19(14-24(3,25)16-23)22(17-7-5-4-6-8-17)18-9-11-20(12-10-18)28-15-21(26)27/h4-12H,13-16,25H2,1-3H3,(H,26,27)/b22-19+
InChIKeySDQCMUIBXXXPFP-ZBJSNUHESA-N
MW379.50 g/mol
LogP4.88
Rot. Bonds5

About 2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid

2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid (PubChem CID 163956263) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid
PubChem CID163956263
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid
SMILESCC1(C)C/C(=C(/c2ccccc2)c2ccc(OCC(=O)O)cc2)CC(C)(N)C1
InChIInChI=1S/C24H29NO3/c1-23(2)13-19(14-24(3,25)16-23)22(17-7-5-4-6-8-17)18-9-11-20(12-10-18)28-15-21(26)27/h4-12H,13-16,25H2,1-3H3,(H,26,27)/b22-19+
InChIKeySDQCMUIBXXXPFP-ZBJSNUHESA-N
XLogP4.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid
CID 11992666
4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid
CID 11992669
CID 157442056
CID 157442056
chloromethane;2-phenoxyacetic acid
CID 157255542
2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile
CID 11485672
2-phenoxyacetic acid;titanium
CID 174896747
2-phenoxyacetic acid;piperazine
CID 54610102
4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenol;hydrochloride
CID 69164111
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-[4-(2-aminoacetyl)phenoxy]acetic acid
CID 14536945
4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid
CID 142996872
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid (CID 163956263) is 2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid is CC1(C)C/C(=C(/c2ccccc2)c2ccc(OCC(=O)O)cc2)CC(C)(N)C1.
What is the InChIKey of 2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid?
The InChIKey is SDQCMUIBXXXPFP-ZBJSNUHESA-N. The full InChI is InChI=1S/C24H29NO3/c1-23(2)13-19(14-24(3,25)16-23)22(17-7-5-4-6-8-17)18-9-11-20(12-10-18)28-15-21(26)27/h4-12H,13-16,25H2,1-3H3,(H,26,27)/b22-19+.
What are the key properties of 2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid?
2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid has a molecular weight of 379.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid is sourced from PubChem (CID 163956263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).