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

C23H29N3O5 — CID 110841497

IUPAC3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCCN(CCC)C(=O)COc1ccc(C=NNc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C23H29N3O5/c1-4-11-26(12-5-2)22(27)16-31-20-10-9-17(13-21(20)30-3)15-24-25-19-8-6-7-18(14-19)23(28)29/h6-10,13-15,25H,4-5,11-12,16H2,1-3H3,(H,28,29)
InChIKeyCRTHIYSXSMMZNN-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.87
Rot. Bonds12

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

3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110841497) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110841497
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCCCN(CCC)C(=O)COc1ccc(C=NNc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C23H29N3O5/c1-4-11-26(12-5-2)22(27)16-31-20-10-9-17(13-21(20)30-3)15-24-25-19-8-6-7-18(14-19)23(28)29/h6-10,13-15,25H,4-5,11-12,16H2,1-3H3,(H,28,29)
InChIKeyCRTHIYSXSMMZNN-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]-N,N-dipropylacetamide
CID 110841772
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-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841364
3-[(2Z)-2-[(4-benzoyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 6039493
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152
ethyl 2-[2-methoxy-4-[(E)-[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
CID 19656010
3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 26869696
2-[4-[[(3-chlorophenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide
CID 110840203
3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7971833
3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841392

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 110841497) is 3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is CCCN(CCC)C(=O)COc1ccc(C=NNc2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is CRTHIYSXSMMZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-11-26(12-5-2)22(27)16-31-20-10-9-17(13-21(20)30-3)15-24-25-19-8-6-7-18(14-19)23(28)29/h6-10,13-15,25H,4-5,11-12,16H2,1-3H3,(H,28,29).
What are the key properties of 3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
3-[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 3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110841497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).