2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine

C22H34N2O3 — CID 173051232

IUPAC2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine
SMILESCCCCN(CCCC)CCCC.N#CC(=Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H27N.C10H7NO3/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h4-12H2,1-3H3;1-5,12H,(H,13,14)
InChIKeyYSUWOKOLXXGQLM-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.07
Rot. Bonds11

About 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine

2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine (PubChem CID 173051232) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine.

Molecular Properties

Compound Name2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine
PubChem CID173051232
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine
SMILESCCCCN(CCCC)CCCC.N#CC(=Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H27N.C10H7NO3/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h4-12H2,1-3H3;1-5,12H,(H,13,14)
InChIKeyYSUWOKOLXXGQLM-UHFFFAOYSA-N
XLogP5.07
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
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-[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-ethylhexyl)phenyl]prop-2-enoic acid
CID 173098836
4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium
CID 67772573
sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide
CID 158249081
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 72579962
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827455
2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975594
(Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975593
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate
CID 162008854

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine?
The IUPAC name of 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine (CID 173051232) is 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine.
What is the SMILES notation for 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine?
The canonical SMILES for 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine is CCCCN(CCCC)CCCC.N#CC(=Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine?
The InChIKey is YSUWOKOLXXGQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C10H7NO3/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h4-12H2,1-3H3;1-5,12H,(H,13,14).
What are the key properties of 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine?
2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine has a molecular weight of 374.53 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine is sourced from PubChem (CID 173051232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).