2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid

C23H24ClNO5 — CID 164824275

IUPAC2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C/c1cc(Cl)c(OC(=O)/C=C/c2ccccc2)c(OC)c1)C(=O)O
InChIInChI=1S/C23H24ClNO5/c1-4-15(2)21(23(27)28)25-14-17-12-18(24)22(19(13-17)29-3)30-20(26)11-10-16-8-6-5-7-9-16/h5-15,21H,4H2,1-3H3,(H,27,28)/b11-10+,25-14+
InChIKeyXXUSIYYPXCFIBK-WFBSJYIVSA-N
MW429.90 g/mol
LogP4.89
Rot. Bonds9

About 2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid

2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid (PubChem CID 164824275) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
PubChem CID164824275
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Name2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C/c1cc(Cl)c(OC(=O)/C=C/c2ccccc2)c(OC)c1)C(=O)O
InChIInChI=1S/C23H24ClNO5/c1-4-15(2)21(23(27)28)25-14-17-12-18(24)22(19(13-17)29-3)30-20(26)11-10-16-8-6-5-7-9-16/h5-15,21H,4H2,1-3H3,(H,27,28)/b11-10+,25-14+
InChIKeyXXUSIYYPXCFIBK-WFBSJYIVSA-N
XLogP4.89
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.89
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-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824221
2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid
CID 164824302
[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233950
2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824239
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 8802191
4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
CID 164824115
[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 46834834
[2-chloro-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824240
[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757565
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate
CID 164824176
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid (CID 164824275) is 2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid is CCC(C)C(/N=C/c1cc(Cl)c(OC(=O)/C=C/c2ccccc2)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
The InChIKey is XXUSIYYPXCFIBK-WFBSJYIVSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-4-15(2)21(23(27)28)25-14-17-12-18(24)22(19(13-17)29-3)30-20(26)11-10-16-8-6-5-7-9-16/h5-15,21H,4H2,1-3H3,(H,27,28)/b11-10+,25-14+.
What are the key properties of 2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid?
2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid has a molecular weight of 429.90 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid is sourced from PubChem (CID 164824275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).