ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate

C19H18ClIO4 — CID 91685115

IUPACethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C19H18ClIO4/c1-3-24-18(22)9-8-13-10-16(21)19(17(11-13)23-2)25-12-14-6-4-5-7-15(14)20/h4-11H,3,12H2,1-2H3/b9-8+
InChIKeyLZEZMDHFKXSTIQ-CMDGGOBGSA-N
MW472.71 g/mol
LogP5.11
Rot. Bonds7

About ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate

ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate (PubChem CID 91685115) has the molecular formula C19H18ClIO4 and a molecular weight of 472.71 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
PubChem CID91685115
Molecular FormulaC19H18ClIO4
Molecular Weight472.71 g/mol
Exact Mass471.99
IUPAC Nameethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C19H18ClIO4/c1-3-24-18(22)9-8-13-10-16(21)19(17(11-13)23-2)25-12-14-6-4-5-7-15(14)20/h4-11H,3,12H2,1-2H3/b9-8+
InChIKeyLZEZMDHFKXSTIQ-CMDGGOBGSA-N
XLogP5.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 91689345
prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685011
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 171137551
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 1311678
3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 171132356
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 11729597
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 124559177

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate (CID 91685115) is ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2Cl)c(OC)c1.
What is the InChIKey of ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
The InChIKey is LZEZMDHFKXSTIQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18ClIO4/c1-3-24-18(22)9-8-13-10-16(21)19(17(11-13)23-2)25-12-14-6-4-5-7-15(14)20/h4-11H,3,12H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate has a molecular weight of 472.71 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 91685115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).