methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C27H22Cl2O5 — CID 16748779

IUPACmethyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H22Cl2O5/c1-32-17-23(27(31)33-2)22-6-4-3-5-20(22)16-34-21-11-9-19(10-12-21)26(30)14-8-18-7-13-24(28)25(29)15-18/h3-15,17H,16H2,1-2H3/b14-8+,23-17+
InChIKeyFPWJCTXKVJBDSP-ARFKPPEXSA-N
MW497.37 g/mol
LogP6.63
Rot. Bonds9

About methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 16748779) has the molecular formula C27H22Cl2O5 and a molecular weight of 497.37 g/mol. Its IUPAC name is methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID16748779
Molecular FormulaC27H22Cl2O5
Molecular Weight497.37 g/mol
Exact Mass496.08
IUPAC Namemethyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H22Cl2O5/c1-32-17-23(27(31)33-2)22-6-4-3-5-20(22)16-34-21-11-9-19(10-12-21)26(30)14-8-18-7-13-24(28)25(29)15-18/h3-15,17H,16H2,1-2H3/b14-8+,23-17+
InChIKeyFPWJCTXKVJBDSP-ARFKPPEXSA-N
XLogP6.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.37
LogP ≤ 56.63
H-Bond Donors ≤ 50
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 methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 16748779) is methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is FPWJCTXKVJBDSP-ARFKPPEXSA-N. The full InChI is InChI=1S/C27H22Cl2O5/c1-32-17-23(27(31)33-2)22-6-4-3-5-20(22)16-34-21-11-9-19(10-12-21)26(30)14-8-18-7-13-24(28)25(29)15-18/h3-15,17H,16H2,1-2H3/b14-8+,23-17+.
What are the key properties of methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 497.37 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 16748779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).