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

C24H19NO5 — CID 164824152

IUPAC4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
SMILESCOc1cccc(/C=C/C(=O)Oc2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C24H19NO5/c1-29-22-4-2-3-17(15-22)7-14-23(26)30-21-12-5-18(6-13-21)16-25-20-10-8-19(9-11-20)24(27)28/h2-16H,1H3,(H,27,28)/b14-7+,25-16+
InChIKeyFGSQJYMDZJTBHI-LGONCRSXSA-N
MW401.42 g/mol
LogP4.76
Rot. Bonds7

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

4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid (PubChem CID 164824152) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
PubChem CID164824152
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
SMILESCOc1cccc(/C=C/C(=O)Oc2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C24H19NO5/c1-29-22-4-2-3-17(15-22)7-14-23(26)30-21-12-5-18(6-13-21)16-25-20-10-8-19(9-11-20)24(27)28/h2-16H,1H3,(H,27,28)/b14-7+,25-16+
InChIKeyFGSQJYMDZJTBHI-LGONCRSXSA-N
XLogP4.76
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.76
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

4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824130
4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824283
(4-carbamoylphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8803322
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
CID 86184285
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
CID 164824115
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid
CID 70214603

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid (CID 164824152) is 4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid is COc1cccc(/C=C/C(=O)Oc2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2)c1.
What is the InChIKey of 4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
The InChIKey is FGSQJYMDZJTBHI-LGONCRSXSA-N. The full InChI is InChI=1S/C24H19NO5/c1-29-22-4-2-3-17(15-22)7-14-23(26)30-21-12-5-18(6-13-21)16-25-20-10-8-19(9-11-20)24(27)28/h2-16H,1H3,(H,27,28)/b14-7+,25-16+.
What are the key properties of 4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid has a molecular weight of 401.42 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid is sourced from PubChem (CID 164824152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).