4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine

C25H26N2O5 — CID 158485368

IUPAC4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine
SMILESCCOc1ccc(C(=O)O)c(C)c1C(=O)O.Nc1ccc(C=Cc2ccccc2)cc1N
InChIInChI=1S/C14H14N2.C11H12O5/c15-13-9-8-12(10-14(13)16)7-6-11-4-2-1-3-5-11;1-3-16-8-5-4-7(10(12)13)6(2)9(8)11(14)15/h1-10H,15-16H2;4-5H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyHIAKIDWOLZIDSF-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.81
Rot. Bonds6

About 4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine

4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine (PubChem CID 158485368) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine
PubChem CID158485368
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine
SMILESCCOc1ccc(C(=O)O)c(C)c1C(=O)O.Nc1ccc(C=Cc2ccccc2)cc1N
InChIInChI=1S/C14H14N2.C11H12O5/c15-13-9-8-12(10-14(13)16)7-6-11-4-2-1-3-5-11;1-3-16-8-5-4-7(10(12)13)6(2)9(8)11(14)15/h1-10H,15-16H2;4-5H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyHIAKIDWOLZIDSF-UHFFFAOYSA-N
XLogP4.81
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
ethyl acetate;stilbene
CID 159556390
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
(Z)-3-(3-amino-4-ethoxyphenyl)-N-methyl-N-phenylprop-2-enamide
CID 82153763
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
ethyl carbamate;stilbene
CID 175156091
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
4-ethoxy-3-[(E)-2-(4-fluorophenyl)ethenyl]benzoic acid
CID 69075311
2-bromo-4-(2-phenylethenyl)benzoic acid
CID 57235954
2-ethoxybenzoic acid;zinc
CID 172723273

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine (CID 158485368) is 4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine is CCOc1ccc(C(=O)O)c(C)c1C(=O)O.Nc1ccc(C=Cc2ccccc2)cc1N.
What is the InChIKey of 4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine?
The InChIKey is HIAKIDWOLZIDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2.C11H12O5/c15-13-9-8-12(10-14(13)16)7-6-11-4-2-1-3-5-11;1-3-16-8-5-4-7(10(12)13)6(2)9(8)11(14)15/h1-10H,15-16H2;4-5H,3H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine?
4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine has a molecular weight of 434.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine is sourced from PubChem (CID 158485368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).