butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate

C26H33NO5 — CID 19169814

IUPACbutyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OCCCC)cc2)cc1OC
InChIInChI=1S/C26H33NO5/c1-4-6-8-18-31-23-15-9-20(19-24(23)30-3)10-16-25(28)27-22-13-11-21(12-14-22)26(29)32-17-7-5-2/h9-16,19H,4-8,17-18H2,1-3H3,(H,27,28)/b16-10+
InChIKeyDMONEAAPWGQCGW-MHWRWJLKSA-N
MW439.55 g/mol
LogP5.87
Rot. Bonds13

About butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate

butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19169814) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19169814
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Namebutyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OCCCC)cc2)cc1OC
InChIInChI=1S/C26H33NO5/c1-4-6-8-18-31-23-15-9-20(19-24(23)30-3)10-16-25(28)27-22-13-11-21(12-14-22)26(29)32-17-7-5-2/h9-16,19H,4-8,17-18H2,1-3H3,(H,27,28)/b16-10+
InChIKeyDMONEAAPWGQCGW-MHWRWJLKSA-N
XLogP5.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.87
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-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
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
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3278216
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 2791081
4-[2-methoxy-4-[(E)-3-[4-[[(E)-3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
CID 58444525

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate (CID 19169814) is butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate is CCCCCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OCCCC)cc2)cc1OC.
What is the InChIKey of butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is DMONEAAPWGQCGW-MHWRWJLKSA-N. The full InChI is InChI=1S/C26H33NO5/c1-4-6-8-18-31-23-15-9-20(19-24(23)30-3)10-16-25(28)27-22-13-11-21(12-14-22)26(29)32-17-7-5-2/h9-16,19H,4-8,17-18H2,1-3H3,(H,27,28)/b16-10+.
What are the key properties of butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate?
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 439.55 g/mol, XLogP of 5.87, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19169814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).