2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid

C24H29NO4 — CID 163809019

IUPAC2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid
SMILESC=NCc1ccc(O[C@H]2CCC[C@@H](c3ccc(CCOCC(=O)O)cc3)C2)cc1
InChIInChI=1S/C24H29NO4/c1-25-16-19-7-11-22(12-8-19)29-23-4-2-3-21(15-23)20-9-5-18(6-10-20)13-14-28-17-24(26)27/h5-12,21,23H,1-4,13-17H2,(H,26,27)/t21-,23+/m1/s1
InChIKeyNLPYBVJXZQKCOR-GGAORHGYSA-N
MW395.50 g/mol
LogP4.64
Rot. Bonds10

About 2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid

2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid (PubChem CID 163809019) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid
PubChem CID163809019
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid
SMILESC=NCc1ccc(O[C@H]2CCC[C@@H](c3ccc(CCOCC(=O)O)cc3)C2)cc1
InChIInChI=1S/C24H29NO4/c1-25-16-19-7-11-22(12-8-19)29-23-4-2-3-21(15-23)20-9-5-18(6-10-20)13-14-28-17-24(26)27/h5-12,21,23H,1-4,13-17H2,(H,26,27)/t21-,23+/m1/s1
InChIKeyNLPYBVJXZQKCOR-GGAORHGYSA-N
XLogP4.64
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid
CID 139317011
2-[2-[4-[3-(3-fluoro-4-methylphenoxy)cyclohexyl]phenyl]ethoxy]acetic acid
CID 139317009
2-(4-cyclopentylphenoxy)acetic acid
CID 23274257
[4-[3-[4-(hydroxymethyl)phenoxy]cyclohexyl]oxyphenyl]methanol
CID 118229827
N-[[4-[3-[4-[(hydroxyamino)methyl]phenoxy]cyclohexyl]oxyphenyl]methyl]hydroxylamine
CID 19038365
3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid
CID 82161370
1-cyclobutyloxy-4-propylbenzene
CID 178141621
2-[4-(3-methylcyclohexyl)oxyphenyl]ethanol
CID 107709492
2-[(4-cyclohexyloxyphenyl)methyl]guanidine
CID 110917755
3-(4-piperidin-4-yloxyphenyl)propanoic acid;hydrochloride
CID 68915059
formamide;N-[[4-[3-[4-[(hydroxyamino)methyl]phenoxy]cyclohexyl]oxyphenyl]methyl]hydroxylamine
CID 19038364
3-(4-cyclopentyloxyphenyl)propanehydrazide
CID 164513639

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid (CID 163809019) is 2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid is C=NCc1ccc(O[C@H]2CCC[C@@H](c3ccc(CCOCC(=O)O)cc3)C2)cc1.
What is the InChIKey of 2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid?
The InChIKey is NLPYBVJXZQKCOR-GGAORHGYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-25-16-19-7-11-22(12-8-19)29-23-4-2-3-21(15-23)20-9-5-18(6-10-20)13-14-28-17-24(26)27/h5-12,21,23H,1-4,13-17H2,(H,26,27)/t21-,23+/m1/s1.
What are the key properties of 2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid?
2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid has a molecular weight of 395.50 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(1R,3S)-3-[4-[(methylideneamino)methyl]phenoxy]cyclohexyl]phenyl]ethoxy]acetic acid is sourced from PubChem (CID 163809019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).