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

C24H26ClNO6 — CID 164824214

IUPAC2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C/c1cccc(OC(=O)/C(OC)=C(\Cl)c2cccc(OC)c2)c1)C(=O)O
InChIInChI=1S/C24H26ClNO6/c1-5-15(2)21(23(27)28)26-14-16-8-6-11-19(12-16)32-24(29)22(31-4)20(25)17-9-7-10-18(13-17)30-3/h6-15,21H,5H2,1-4H3,(H,27,28)/b22-20+,26-14+
InChIKeyVONBOADCQXBBBE-HTOWZWDHSA-N
MW459.93 g/mol
LogP4.77
Rot. Bonds10

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

2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid (PubChem CID 164824214) has the molecular formula C24H26ClNO6 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
PubChem CID164824214
Molecular FormulaC24H26ClNO6
Molecular Weight459.93 g/mol
Exact Mass459.14
IUPAC Name2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C/c1cccc(OC(=O)/C(OC)=C(\Cl)c2cccc(OC)c2)c1)C(=O)O
InChIInChI=1S/C24H26ClNO6/c1-5-15(2)21(23(27)28)26-14-16-8-6-11-19(12-16)32-24(29)22(31-4)20(25)17-9-7-10-18(13-17)30-3/h6-15,21H,5H2,1-4H3,(H,27,28)/b22-20+,26-14+
InChIKeyVONBOADCQXBBBE-HTOWZWDHSA-N
XLogP4.77
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.77
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)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824136
1-(3-methoxyphenyl)-N-propan-2-ylmethanimine
CID 23423541
[(E)-(3-methoxyphenyl)methylideneamino]carbamic acid
CID 87622449
(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
CID 135753857
2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824275
(2S)-2-hydroxy-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 5413551
N-(benzylideneamino)-3-methoxybenzamide
CID 3517169
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6011810
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
(2R)-2-(4-chlorophenoxy)-N-[(3-methoxyphenyl)methylideneamino]propanamide
CID 727970
methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate
CID 16754694

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid (CID 164824214) is 2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid is CCC(C)C(/N=C/c1cccc(OC(=O)/C(OC)=C(\Cl)c2cccc(OC)c2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The InChIKey is VONBOADCQXBBBE-HTOWZWDHSA-N. The full InChI is InChI=1S/C24H26ClNO6/c1-5-15(2)21(23(27)28)26-14-16-8-6-11-19(12-16)32-24(29)22(31-4)20(25)17-9-7-10-18(13-17)30-3/h6-15,21H,5H2,1-4H3,(H,27,28)/b22-20+,26-14+.
What are the key properties of 2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid has a molecular weight of 459.93 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-3-chloro-2-methoxy-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid is sourced from PubChem (CID 164824214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).