2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid

C20H18N2O6 — CID 87905047

IUPAC2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid
SMILESCCOc1c(OC=C=O)cc(OC)cc1C(Nc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C20H18N2O6/c1-3-27-19-16(10-15(26-2)11-17(19)28-9-8-23)18(20(24)25)22-14-6-4-13(12-21)5-7-14/h4-7,9-11,18,22H,3H2,1-2H3,(H,24,25)
InChIKeyDJTCWGMQNQRNEJ-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.93
Rot. Bonds9

About 2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid

2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid (PubChem CID 87905047) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid
PubChem CID87905047
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid
SMILESCCOc1c(OC=C=O)cc(OC)cc1C(Nc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C20H18N2O6/c1-3-27-19-16(10-15(26-2)11-17(19)28-9-8-23)18(20(24)25)22-14-6-4-13(12-21)5-7-14/h4-7,9-11,18,22H,3H2,1-2H3,(H,24,25)
InChIKeyDJTCWGMQNQRNEJ-UHFFFAOYSA-N
XLogP2.93
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
CID 22039603
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
CID 70003110
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
CID 139927809
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22039616
2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22038668
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid (CID 87905047) is 2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid is CCOc1c(OC=C=O)cc(OC)cc1C(Nc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid?
The InChIKey is DJTCWGMQNQRNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-3-27-19-16(10-15(26-2)11-17(19)28-9-8-23)18(20(24)25)22-14-6-4-13(12-21)5-7-14/h4-7,9-11,18,22H,3H2,1-2H3,(H,24,25).
What are the key properties of 2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid?
2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid has a molecular weight of 382.37 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid is sourced from PubChem (CID 87905047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).