2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid

C30H22ClFN2O5 — CID 91435381

IUPAC2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid
SMILESCCOC=C(C(=O)NC1=C(C(=O)O)CC(c2ccc(-c3cc4ncccc4o3)cc2)=C1)c1ccc(Cl)cc1F
InChIInChI=1S/C30H22ClFN2O5/c1-2-38-16-23(21-10-9-20(31)14-24(21)32)29(35)34-25-13-19(12-22(25)30(36)37)17-5-7-18(8-6-17)28-15-26-27(39-28)4-3-11-33-26/h3-11,13-16H,2,12H2,1H3,(H,34,35)(H,36,37)
InChIKeyNBCVUDGTKYDACD-UHFFFAOYSA-N
MW544.97 g/mol
LogP6.61
Rot. Bonds8

About 2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid

2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 91435381) has the molecular formula C30H22ClFN2O5 and a molecular weight of 544.97 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid
PubChem CID91435381
Molecular FormulaC30H22ClFN2O5
Molecular Weight544.97 g/mol
Exact Mass544.12
IUPAC Name2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid
SMILESCCOC=C(C(=O)NC1=C(C(=O)O)CC(c2ccc(-c3cc4ncccc4o3)cc2)=C1)c1ccc(Cl)cc1F
InChIInChI=1S/C30H22ClFN2O5/c1-2-38-16-23(21-10-9-20(31)14-24(21)32)29(35)34-25-13-19(12-22(25)30(36)37)17-5-7-18(8-6-17)28-15-26-27(39-28)4-3-11-33-26/h3-11,13-16H,2,12H2,1H3,(H,34,35)(H,36,37)
InChIKeyNBCVUDGTKYDACD-UHFFFAOYSA-N
XLogP6.61
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of 2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid (CID 91435381) is 2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid is CCOC=C(C(=O)NC1=C(C(=O)O)CC(c2ccc(-c3cc4ncccc4o3)cc2)=C1)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is NBCVUDGTKYDACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN2O5/c1-2-38-16-23(21-10-9-20(31)14-24(21)32)29(35)34-25-13-19(12-22(25)30(36)37)17-5-7-18(8-6-17)28-15-26-27(39-28)4-3-11-33-26/h3-11,13-16H,2,12H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid?
2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 544.97 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-fluorophenyl)-3-ethoxyprop-2-enoyl]amino]-4-(4-furo[3,2-b]pyridin-2-ylphenyl)cyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 91435381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).