ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate

C30H35ClN2O6 — CID 11827800

IUPACethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate
SMILESCCCCn1ncc(/C=C(\Cc2cc3c(cc2OC)CCO3)C(=O)OCC)c1-c1ccc(Cl)cc1OCOC
InChIInChI=1S/C30H35ClN2O6/c1-5-7-11-33-29(25-9-8-24(31)17-28(25)39-19-35-3)23(18-32-33)14-22(30(34)37-6-2)13-21-16-27-20(10-12-38-27)15-26(21)36-4/h8-9,14-18H,5-7,10-13,19H2,1-4H3/b22-14+
InChIKeyIMCAVJMBXSSBEA-HYARGMPZSA-N
MW555.07 g/mol
LogP6.12
Rot. Bonds13

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

ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate (PubChem CID 11827800) has the molecular formula C30H35ClN2O6 and a molecular weight of 555.07 g/mol. Its IUPAC name is ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate
PubChem CID11827800
Molecular FormulaC30H35ClN2O6
Molecular Weight555.07 g/mol
Exact Mass554.22
IUPAC Nameethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate
SMILESCCCCn1ncc(/C=C(\Cc2cc3c(cc2OC)CCO3)C(=O)OCC)c1-c1ccc(Cl)cc1OCOC
InChIInChI=1S/C30H35ClN2O6/c1-5-7-11-33-29(25-9-8-24(31)17-28(25)39-19-35-3)23(18-32-33)14-22(30(34)37-6-2)13-21-16-27-20(10-12-38-27)15-26(21)36-4/h8-9,14-18H,5-7,10-13,19H2,1-4H3/b22-14+
InChIKeyIMCAVJMBXSSBEA-HYARGMPZSA-N
XLogP6.12
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate (CID 11827800) is ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate is CCCCn1ncc(/C=C(\Cc2cc3c(cc2OC)CCO3)C(=O)OCC)c1-c1ccc(Cl)cc1OCOC.
What is the InChIKey of ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate?
The InChIKey is IMCAVJMBXSSBEA-HYARGMPZSA-N. The full InChI is InChI=1S/C30H35ClN2O6/c1-5-7-11-33-29(25-9-8-24(31)17-28(25)39-19-35-3)23(18-32-33)14-22(30(34)37-6-2)13-21-16-27-20(10-12-38-27)15-26(21)36-4/h8-9,14-18H,5-7,10-13,19H2,1-4H3/b22-14+.
What are the key properties of ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate?
ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate has a molecular weight of 555.07 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate is sourced from PubChem (CID 11827800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).