butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate

C22H25NO5 — CID 2165276

IUPACbutyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)/C=C\c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H25NO5/c1-4-5-14-28-22(25)17-8-10-18(11-9-17)23-21(24)13-7-16-6-12-19(26-2)20(15-16)27-3/h6-13,15H,4-5,14H2,1-3H3,(H,23,24)/b13-7-
InChIKeyRCYBCBZDQCLUJV-QPEQYQDCSA-N
MW383.44 g/mol
LogP4.31
Rot. Bonds9

About butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate

butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 2165276) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID2165276
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namebutyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)/C=C\c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H25NO5/c1-4-5-14-28-22(25)17-8-10-18(11-9-17)23-21(24)13-7-16-6-12-19(26-2)20(15-16)27-3/h6-13,15H,4-5,14H2,1-3H3,(H,23,24)/b13-7-
InChIKeyRCYBCBZDQCLUJV-QPEQYQDCSA-N
XLogP4.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.31
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

butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19171941
hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3492444
pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
CID 19191864
propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3278216
butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate
CID 4163806
butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 7927008
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 2165276) is butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)/C=C\c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is RCYBCBZDQCLUJV-QPEQYQDCSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-5-14-28-22(25)17-8-10-18(11-9-17)23-21(24)13-7-16-6-12-19(26-2)20(15-16)27-3/h6-13,15H,4-5,14H2,1-3H3,(H,23,24)/b13-7-.
What are the key properties of butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 383.44 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2165276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).