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

C25H21NO6 — CID 164824283

IUPAC4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2OC)cc1
InChIInChI=1S/C25H21NO6/c1-30-21-11-3-17(4-12-21)6-14-24(27)32-22-13-5-18(15-23(22)31-2)16-26-20-9-7-19(8-10-20)25(28)29/h3-16H,1-2H3,(H,28,29)/b14-6+,26-16+
InChIKeyLHNGGMRLOFMTQD-YOMKXAEXSA-N
MW431.44 g/mol
LogP4.77
Rot. Bonds8

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

4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid (PubChem CID 164824283) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
PubChem CID164824283
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2OC)cc1
InChIInChI=1S/C25H21NO6/c1-30-21-11-3-17(4-12-21)6-14-24(27)32-22-13-5-18(15-23(22)31-2)16-26-20-9-7-19(8-10-20)25(28)29/h3-16H,1-2H3,(H,28,29)/b14-6+,26-16+
InChIKeyLHNGGMRLOFMTQD-YOMKXAEXSA-N
XLogP4.77
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.77
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

4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824152
4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
CID 164824115
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 129440523
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 164824274
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824130
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144703857
3-[4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 67544922

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid (CID 164824283) is 4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid is COc1ccc(/C=C/C(=O)Oc2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2OC)cc1.
What is the InChIKey of 4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
The InChIKey is LHNGGMRLOFMTQD-YOMKXAEXSA-N. The full InChI is InChI=1S/C25H21NO6/c1-30-21-11-3-17(4-12-21)6-14-24(27)32-22-13-5-18(15-23(22)31-2)16-26-20-9-7-19(8-10-20)25(28)29/h3-16H,1-2H3,(H,28,29)/b14-6+,26-16+.
What are the key properties of 4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid has a molecular weight of 431.44 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid is sourced from PubChem (CID 164824283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).