2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid

C23H24ClNO6 — CID 164824302

IUPAC2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid
SMILESCOc1ccc(/C=C/C(=O)Oc2c(Cl)cc(/C=N/C(C(=O)O)C(C)C)cc2OC)cc1
InChIInChI=1S/C23H24ClNO6/c1-14(2)21(23(27)28)25-13-16-11-18(24)22(19(12-16)30-4)31-20(26)10-7-15-5-8-17(29-3)9-6-15/h5-14,21H,1-4H3,(H,27,28)/b10-7+,25-13+
InChIKeyAGEPZPPHAWGYCB-ZSUUSQSNSA-N
MW445.90 g/mol
LogP4.50
Rot. Bonds9

About 2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid

2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid (PubChem CID 164824302) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid
PubChem CID164824302
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid
SMILESCOc1ccc(/C=C/C(=O)Oc2c(Cl)cc(/C=N/C(C(=O)O)C(C)C)cc2OC)cc1
InChIInChI=1S/C23H24ClNO6/c1-14(2)21(23(27)28)25-13-16-11-18(24)22(19(12-16)30-4)31-20(26)10-7-15-5-8-17(29-3)9-6-15/h5-14,21H,1-4H3,(H,27,28)/b10-7+,25-13+
InChIKeyAGEPZPPHAWGYCB-ZSUUSQSNSA-N
XLogP4.50
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824275
[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
4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
CID 164824115
2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824221
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 164824274
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 8802191
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
[2-chloro-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824240
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid (CID 164824302) is 2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid is COc1ccc(/C=C/C(=O)Oc2c(Cl)cc(/C=N/C(C(=O)O)C(C)C)cc2OC)cc1.
What is the InChIKey of 2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid?
The InChIKey is AGEPZPPHAWGYCB-ZSUUSQSNSA-N. The full InChI is InChI=1S/C23H24ClNO6/c1-14(2)21(23(27)28)25-13-16-11-18(24)22(19(12-16)30-4)31-20(26)10-7-15-5-8-17(29-3)9-6-15/h5-14,21H,1-4H3,(H,27,28)/b10-7+,25-13+.
What are the key properties of 2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid?
2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid has a molecular weight of 445.90 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid is sourced from PubChem (CID 164824302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).