(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid

C18H14ClNO4 — CID 6210255

IUPAC(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cccc(/C=C(\C#N)C(=O)O)c1OCc1ccccc1Cl
InChIInChI=1S/C18H14ClNO4/c1-23-16-8-4-6-12(9-14(10-20)18(21)22)17(16)24-11-13-5-2-3-7-15(13)19/h2-9H,11H2,1H3,(H,21,22)/b14-9+
InChIKeyKDTGRIUGHMRAME-NTEUORMPSA-N
MW343.77 g/mol
LogP3.92
Rot. Bonds6

About (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid

(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid (PubChem CID 6210255) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
PubChem CID6210255
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cccc(/C=C(\C#N)C(=O)O)c1OCc1ccccc1Cl
InChIInChI=1S/C18H14ClNO4/c1-23-16-8-4-6-12(9-14(10-20)18(21)22)17(16)24-11-13-5-2-3-7-15(13)19/h2-9H,11H2,1H3,(H,21,22)/b14-9+
InChIKeyKDTGRIUGHMRAME-NTEUORMPSA-N
XLogP3.92
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 50885831
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20986379
3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20985423
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 20984774
(NE)-N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42304835
(Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50885925
(Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 29039274
[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168532736
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340261

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid (CID 6210255) is (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid is COc1cccc(/C=C(\C#N)C(=O)O)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is KDTGRIUGHMRAME-NTEUORMPSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-23-16-8-4-6-12(9-14(10-20)18(21)22)17(16)24-11-13-5-2-3-7-15(13)19/h2-9H,11H2,1H3,(H,21,22)/b14-9+.
What are the key properties of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 343.77 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 6210255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).