2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid

C23H25NO5 — CID 164824239

IUPAC2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C/c1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1)C(=O)O
InChIInChI=1S/C23H25NO5/c1-4-16(2)22(23(26)27)24-15-18-7-12-20(13-8-18)29-21(25)14-9-17-5-10-19(28-3)11-6-17/h5-16,22H,4H2,1-3H3,(H,26,27)/b14-9+,24-15+
InChIKeyNLSJJWMVIAFYTD-XEVUTIDLSA-N
MW395.46 g/mol
LogP4.23
Rot. Bonds9

About 2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid

2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid (PubChem CID 164824239) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
PubChem CID164824239
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C/c1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1)C(=O)O
InChIInChI=1S/C23H25NO5/c1-4-16(2)22(23(26)27)24-15-18-7-12-20(13-8-18)29-21(25)14-9-17-5-10-19(28-3)11-6-17/h5-16,22H,4H2,1-3H3,(H,26,27)/b14-9+,24-15+
InChIKeyNLSJJWMVIAFYTD-XEVUTIDLSA-N
XLogP4.23
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824136
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824275
2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid
CID 164824302
2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 5379338
[(2S)-2-methylbutyl] 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 2735084
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824221

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid (CID 164824239) is 2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid is CCC(C)C(/N=C/c1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The InChIKey is NLSJJWMVIAFYTD-XEVUTIDLSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-16(2)22(23(26)27)24-15-18-7-12-20(13-8-18)29-21(25)14-9-17-5-10-19(28-3)11-6-17/h5-16,22H,4H2,1-3H3,(H,26,27)/b14-9+,24-15+.
What are the key properties of 2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid has a molecular weight of 395.46 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid is sourced from PubChem (CID 164824239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).