(E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid

C34H35ClN2O7 — CID 142247601

About (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid

(E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid (PubChem CID 142247601) has the molecular formula C34H35ClN2O7 and a molecular weight of 619.11 g/mol. Its IUPAC name is (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid
• PubChem CID: 142247601
• Molecular Formula: C34H35ClN2O7
• Molecular Weight: 619.11 g/mol
• Exact Mass: 618.21
• IUPAC Name: (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid
• SMILES: CCCCn1ncc(/C=C(\Cc2cc3c(cc2OC)CCO3)C(=O)O)c1-c1ccc(Cl)cc1OCc1ccccc1C(O)O
• InChI: InChI=1S/C34H35ClN2O7/c1-3-4-12-37-32(28-10-9-26(35)18-31(28)44-20-22-7-5-6-8-27(22)34(40)41)25(19-36-37)15-24(33(38)39)14-23-17-30-21(11-13-43-30)16-29(23)42-2/h5-10,15-19,34,40-41H,3-4,11-14,20H2,1-2H3,(H,38,39)/b24-15+
• InChIKey: DCDNPGOWTPEJRX-BUVRLJJBSA-N
• XLogP: 6.22
• TPSA: 123.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.11
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid (CID 142247601) is (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid is CCCCn1ncc(/C=C(\Cc2cc3c(cc2OC)CCO3)C(=O)O)c1-c1ccc(Cl)cc1OCc1ccccc1C(O)O.

What is the InChIKey of (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid?

The InChIKey is DCDNPGOWTPEJRX-BUVRLJJBSA-N. The full InChI is InChI=1S/C34H35ClN2O7/c1-3-4-12-37-32(28-10-9-26(35)18-31(28)44-20-22-7-5-6-8-27(22)34(40)41)25(19-36-37)15-24(33(38)39)14-23-17-30-21(11-13-43-30)16-29(23)42-2/h5-10,15-19,34,40-41H,3-4,11-14,20H2,1-2H3,(H,38,39)/b24-15+.

What are the key properties of (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid?

(E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid has a molecular weight of 619.11 g/mol, XLogP of 6.22, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 142247601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).