2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

C23H24N2O7 — CID 156546566

IUPAC2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)O)cc1OC
InChIInChI=1S/C23H24N2O7/c1-4-14-9-17(22(28)29)16(10-19(14)31-3)15-7-8-18(21(27)24-11-13-5-6-13)25-20(15)23(30)32-12(2)26/h4,7-10,12-13,26H,1,5-6,11H2,2-3H3,(H,24,27)(H,28,29)
InChIKeyINXJWUUNBNOIKD-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.73
Rot. Bonds9

About 2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (PubChem CID 156546566) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
PubChem CID156546566
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)O)cc1OC
InChIInChI=1S/C23H24N2O7/c1-4-14-9-17(22(28)29)16(10-19(14)31-3)15-7-8-18(21(27)24-11-13-5-6-13)25-20(15)23(30)32-12(2)26/h4,7-10,12-13,26H,1,5-6,11H2,2-3H3,(H,24,27)(H,28,29)
InChIKeyINXJWUUNBNOIKD-UHFFFAOYSA-N
XLogP2.73
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (CID 156546566) is 2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The canonical SMILES for 2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)O)cc1OC.
What is the InChIKey of 2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The InChIKey is INXJWUUNBNOIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-4-14-9-17(22(28)29)16(10-19(14)31-3)15-7-8-18(21(27)24-11-13-5-6-13)25-20(15)23(30)32-12(2)26/h4,7-10,12-13,26H,1,5-6,11H2,2-3H3,(H,24,27)(H,28,29).
What are the key properties of 2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid has a molecular weight of 440.45 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hydroxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is sourced from PubChem (CID 156546566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).