(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid

C18H16ClIO4 — CID 91689345

IUPAC(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C18H16ClIO4/c1-2-23-16-10-12(7-8-17(21)22)9-15(20)18(16)24-11-13-5-3-4-6-14(13)19/h3-10H,2,11H2,1H3,(H,21,22)/b8-7+
InChIKeyHZUFCBOXQVHTPN-BQYQJAHWSA-N
MW458.68 g/mol
LogP5.02
Rot. Bonds7

About (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid (PubChem CID 91689345) has the molecular formula C18H16ClIO4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
PubChem CID91689345
Molecular FormulaC18H16ClIO4
Molecular Weight458.68 g/mol
Exact Mass457.98
IUPAC Name(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C18H16ClIO4/c1-2-23-16-10-12(7-8-17(21)22)9-15(20)18(16)24-11-13-5-3-4-6-14(13)19/h3-10H,2,11H2,1H3,(H,21,22)/b8-7+
InChIKeyHZUFCBOXQVHTPN-BQYQJAHWSA-N
XLogP5.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685115
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 171132356
3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 876356
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
2-anilino-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide
CID 126390386
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 5050972
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide
CID 126376552
2-chloro-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126058165

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid (CID 91689345) is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?
The InChIKey is HZUFCBOXQVHTPN-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H16ClIO4/c1-2-23-16-10-12(7-8-17(21)22)9-15(20)18(16)24-11-13-5-3-4-6-14(13)19/h3-10H,2,11H2,1H3,(H,21,22)/b8-7+.
What are the key properties of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid has a molecular weight of 458.68 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid is sourced from PubChem (CID 91689345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).