ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate

C34H33Cl2NO4 — CID 66578511

IUPACethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4CCC/C=C(/O)c4ccc(Cl)c(Cl)c4)cc3)cc2)CC1
InChIInChI=1S/C34H33Cl2NO4/c1-3-40-32(39)21-34(18-19-34)27-15-12-24(13-16-27)23-8-10-25(11-9-23)33-28(22(2)37-41-33)6-4-5-7-31(38)26-14-17-29(35)30(36)20-26/h7-17,20,38H,3-6,18-19,21H2,1-2H3/b31-7+
InChIKeyBJDJUKLQGKOBIT-XSRQVHLBSA-N
MW590.55 g/mol
LogP9.53
Rot. Bonds11

About ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate

ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate (PubChem CID 66578511) has the molecular formula C34H33Cl2NO4 and a molecular weight of 590.55 g/mol. Its IUPAC name is ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
PubChem CID66578511
Molecular FormulaC34H33Cl2NO4
Molecular Weight590.55 g/mol
Exact Mass589.18
IUPAC Nameethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4CCC/C=C(/O)c4ccc(Cl)c(Cl)c4)cc3)cc2)CC1
InChIInChI=1S/C34H33Cl2NO4/c1-3-40-32(39)21-34(18-19-34)27-15-12-24(13-16-27)23-8-10-25(11-9-23)33-28(22(2)37-41-33)6-4-5-7-31(38)26-14-17-29(35)30(36)20-26/h7-17,20,38H,3-6,18-19,21H2,1-2H3/b31-7+
InChIKeyBJDJUKLQGKOBIT-XSRQVHLBSA-N
XLogP9.53
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.55
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?
The IUPAC name of ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate (CID 66578511) is ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate is CCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4CCC/C=C(/O)c4ccc(Cl)c(Cl)c4)cc3)cc2)CC1.
What is the InChIKey of ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?
The InChIKey is BJDJUKLQGKOBIT-XSRQVHLBSA-N. The full InChI is InChI=1S/C34H33Cl2NO4/c1-3-40-32(39)21-34(18-19-34)27-15-12-24(13-16-27)23-8-10-25(11-9-23)33-28(22(2)37-41-33)6-4-5-7-31(38)26-14-17-29(35)30(36)20-26/h7-17,20,38H,3-6,18-19,21H2,1-2H3/b31-7+.
What are the key properties of ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?
ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate has a molecular weight of 590.55 g/mol, XLogP of 9.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate is sourced from PubChem (CID 66578511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).