(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid

C15H17NO5 — CID 43516857

IUPAC(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1OCCCC#N
InChIInChI=1S/C15H17NO5/c1-19-12-9-11(5-6-14(17)18)10-13(20-2)15(12)21-8-4-3-7-16/h5-6,9-10H,3-4,8H2,1-2H3,(H,17,18)/b6-5+
InChIKeyAOJDIBYCIDBXNV-AATRIKPKSA-N
MW291.30 g/mol
LogP2.48
Rot. Bonds8

About (E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 43516857) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID43516857
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1OCCCC#N
InChIInChI=1S/C15H17NO5/c1-19-12-9-11(5-6-14(17)18)10-13(20-2)15(12)21-8-4-3-7-16/h5-6,9-10H,3-4,8H2,1-2H3,(H,17,18)/b6-5+
InChIKeyAOJDIBYCIDBXNV-AATRIKPKSA-N
XLogP2.48
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859
3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 77034144
(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 107739237
(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 89033467
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516853
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid (CID 43516857) is (E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(OC)c1OCCCC#N.
What is the InChIKey of (E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is AOJDIBYCIDBXNV-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17NO5/c1-19-12-9-11(5-6-14(17)18)10-13(20-2)15(12)21-8-4-3-7-16/h5-6,9-10H,3-4,8H2,1-2H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 291.30 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 43516857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).