butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate

C24H29NO5 — CID 4163806

IUPACbutyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)C=Cc2ccc(OC(C)C)c(OC)c2)c1
InChIInChI=1S/C24H29NO5/c1-5-6-14-29-24(27)19-8-7-9-20(16-19)25-23(26)13-11-18-10-12-21(30-17(2)3)22(15-18)28-4/h7-13,15-17H,5-6,14H2,1-4H3,(H,25,26)
InChIKeyDIAIPAXIFWEXTG-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.09
Rot. Bonds10

About butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate

butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 4163806) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate
PubChem CID4163806
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namebutyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)C=Cc2ccc(OC(C)C)c(OC)c2)c1
InChIInChI=1S/C24H29NO5/c1-5-6-14-29-24(27)19-8-7-9-20(16-19)25-23(26)13-11-18-10-12-21(30-17(2)3)22(15-18)28-4/h7-13,15-17H,5-6,14H2,1-4H3,(H,25,26)
InChIKeyDIAIPAXIFWEXTG-UHFFFAOYSA-N
XLogP5.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.09
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

propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 3431507
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4583303
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885040
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 2791081
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682877
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920
N-(3-chloro-4-methoxyphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583429

Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate (CID 4163806) is butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate is CCCCOC(=O)c1cccc(NC(=O)C=Cc2ccc(OC(C)C)c(OC)c2)c1.
What is the InChIKey of butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is DIAIPAXIFWEXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-5-6-14-29-24(27)19-8-7-9-20(16-19)25-23(26)13-11-18-10-12-21(30-17(2)3)22(15-18)28-4/h7-13,15-17H,5-6,14H2,1-4H3,(H,25,26).
What are the key properties of butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate?
butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 411.50 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4163806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).