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

C24H27NO6 — CID 164824136

IUPAC2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C/c1ccc(OC(=O)/C(=C\c2ccc(OC)cc2)OC)cc1)C(=O)O
InChIInChI=1S/C24H27NO6/c1-5-16(2)22(23(26)27)25-15-18-8-12-20(13-9-18)31-24(28)21(30-4)14-17-6-10-19(29-3)11-7-17/h6-16,22H,5H2,1-4H3,(H,26,27)/b21-14+,25-15+
InChIKeySDIUASOTKXRZOZ-IVYNUYEBSA-N
MW425.48 g/mol
LogP4.21
Rot. Bonds10

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

2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid (PubChem CID 164824136) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
PubChem CID164824136
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C/c1ccc(OC(=O)/C(=C\c2ccc(OC)cc2)OC)cc1)C(=O)O
InChIInChI=1S/C24H27NO6/c1-5-16(2)22(23(26)27)25-15-18-8-12-20(13-9-18)31-24(28)21(30-4)14-17-6-10-19(29-3)11-7-17/h6-16,22H,5H2,1-4H3,(H,26,27)/b21-14+,25-15+
InChIKeySDIUASOTKXRZOZ-IVYNUYEBSA-N
XLogP4.21
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824239
2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824214
methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 10377371
methyl 2-[(4-methoxyphenyl)methylideneamino]propanoate
CID 13240768
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate
CID 132542495
2-methoxy-3-(4-methoxyphenyl)prop-2-enamide
CID 165349278
1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
CID 146213456
methyl (E,4E)-2-methoxy-4-[(4-methoxyphenyl)methylidene]hex-2-enoate
CID 139785089
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate
CID 101460971

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid (CID 164824136) is 2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-[(E)-2-methoxy-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)OC)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The InChIKey is SDIUASOTKXRZOZ-IVYNUYEBSA-N. The full InChI is InChI=1S/C24H27NO6/c1-5-16(2)22(23(26)27)25-15-18-8-12-20(13-9-18)31-24(28)21(30-4)14-17-6-10-19(29-3)11-7-17/h6-16,22H,5H2,1-4H3,(H,26,27)/b21-14+,25-15+.
What are the key properties of 2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid has a molecular weight of 425.48 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid is sourced from PubChem (CID 164824136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).