(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid

C22H33NO4 — CID 70596380

IUPAC(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
SMILESCCCCOC(=O)/C(=C\c1ccc(N(CCCC)CCCC)cc1)C(=O)O
InChIInChI=1S/C22H33NO4/c1-4-7-14-23(15-8-5-2)19-12-10-18(11-13-19)17-20(21(24)25)22(26)27-16-9-6-3/h10-13,17H,4-9,14-16H2,1-3H3,(H,24,25)/b20-17-
InChIKeyRVZIOINTONGRAE-JZJYNLBNSA-N
MW375.51 g/mol
LogP4.90
Rot. Bonds13

About (Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid

(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid (PubChem CID 70596380) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is (Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
PubChem CID70596380
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
SMILESCCCCOC(=O)/C(=C\c1ccc(N(CCCC)CCCC)cc1)C(=O)O
InChIInChI=1S/C22H33NO4/c1-4-7-14-23(15-8-5-2)19-12-10-18(11-13-19)17-20(21(24)25)22(26)27-16-9-6-3/h10-13,17H,4-9,14-16H2,1-3H3,(H,24,25)/b20-17-
InChIKeyRVZIOINTONGRAE-JZJYNLBNSA-N
XLogP4.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid
CID 171158859
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate
CID 123696138
4-(dibutylamino)benzaldehyde
CID 605391
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
CID 141184903
(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873135

Frequently Asked Questions

What is the IUPAC name of (Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid (CID 70596380) is (Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid is CCCCOC(=O)/C(=C\c1ccc(N(CCCC)CCCC)cc1)C(=O)O.
What is the InChIKey of (Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid?
The InChIKey is RVZIOINTONGRAE-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H33NO4/c1-4-7-14-23(15-8-5-2)19-12-10-18(11-13-19)17-20(21(24)25)22(26)27-16-9-6-3/h10-13,17H,4-9,14-16H2,1-3H3,(H,24,25)/b20-17-.
What are the key properties of (Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid?
(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid has a molecular weight of 375.51 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70596380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).