(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid

C18H15NO4 — CID 118394379

IUPAC(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(COc2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C18H15NO4/c1-22-16-6-4-14(5-7-16)12-23-17-8-2-13(3-9-17)10-15(11-19)18(20)21/h2-10H,12H2,1H3,(H,20,21)/b15-10+
InChIKeyRRTBOYFNFJKBGR-XNTDXEJSSA-N
MW309.32 g/mol
LogP3.27
Rot. Bonds6

About (E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 118394379) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID118394379
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(COc2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C18H15NO4/c1-22-16-6-4-14(5-7-16)12-23-17-8-2-13(3-9-17)10-15(11-19)18(20)21/h2-10H,12H2,1H3,(H,20,21)/b15-10+
InChIKeyRRTBOYFNFJKBGR-XNTDXEJSSA-N
XLogP3.27
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.27
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

(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 7801676
propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 18230863
(4-fluorophenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506235
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial
CID 72968223

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid (CID 118394379) is (E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid is COc1ccc(COc2ccc(/C=C(\C#N)C(=O)O)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is RRTBOYFNFJKBGR-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-16-6-4-14(5-7-16)12-23-17-8-2-13(3-9-17)10-15(11-19)18(20)21/h2-10H,12H2,1H3,(H,20,21)/b15-10+.
What are the key properties of (E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 309.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118394379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).