2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid

C23H29N3O5 — CID 110841364

IUPAC2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCCN(CCC)C(=O)COc1ccc(C=NNc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C23H29N3O5/c1-4-12-26(13-5-2)22(27)16-31-20-11-10-17(14-21(20)30-3)15-24-25-19-9-7-6-8-18(19)23(28)29/h6-11,14-15,25H,4-5,12-13,16H2,1-3H3,(H,28,29)
InChIKeyULENIHJYMKZVMO-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.87
Rot. Bonds12

About 2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid

2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110841364) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110841364
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCCN(CCC)C(=O)COc1ccc(C=NNc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C23H29N3O5/c1-4-12-26(13-5-2)22(27)16-31-20-11-10-17(14-21(20)30-3)15-24-25-19-9-7-6-8-18(19)23(28)29/h6-11,14-15,25H,4-5,12-13,16H2,1-3H3,(H,28,29)
InChIKeyULENIHJYMKZVMO-UHFFFAOYSA-N
XLogP3.87
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841497
2-[4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-dipropylacetamide
CID 110842509
2-[2-methoxy-4-[[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]-N,N-dipropylacetamide
CID 110842060
2-[2-methoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]-N,N-dipropylacetamide
CID 110841772
2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110340022
2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841233
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841250
methyl 2-[[2-[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 169383486
2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 19578665
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylbenzamide
CID 3508725
2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 168533266
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110337885

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 110841364) is 2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is CCCN(CCC)C(=O)COc1ccc(C=NNc2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is ULENIHJYMKZVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-12-26(13-5-2)22(27)16-31-20-11-10-17(14-21(20)30-3)15-24-25-19-9-7-6-8-18(19)23(28)29/h6-11,14-15,25H,4-5,12-13,16H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110841364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).