2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate

C27H35NO6 — CID 19171941

IUPAC2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OCCOCC)cc2)cc1OC
InChIInChI=1S/C27H35NO6/c1-4-6-7-8-17-33-24-15-9-21(20-25(24)31-3)10-16-26(29)28-23-13-11-22(12-14-23)27(30)34-19-18-32-5-2/h9-16,20H,4-8,17-19H2,1-3H3,(H,28,29)/b16-10+
InChIKeyHILFYCYIWCMMMA-MHWRWJLKSA-N
MW469.58 g/mol
LogP5.50
Rot. Bonds15

About 2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate

2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19171941) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19171941
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OCCOCC)cc2)cc1OC
InChIInChI=1S/C27H35NO6/c1-4-6-7-8-17-33-24-15-9-21(20-25(24)31-3)10-16-26(29)28-23-13-11-22(12-14-23)27(30)34-19-18-32-5-2/h9-16,20H,4-8,17-19H2,1-3H3,(H,28,29)/b16-10+
InChIKeyHILFYCYIWCMMMA-MHWRWJLKSA-N
XLogP5.50
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
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
hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3492444
(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
pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
CID 19191864
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 2791081
propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3278216
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 19171941) is 2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate is CCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OCCOCC)cc2)cc1OC.
What is the InChIKey of 2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is HILFYCYIWCMMMA-MHWRWJLKSA-N. The full InChI is InChI=1S/C27H35NO6/c1-4-6-7-8-17-33-24-15-9-21(20-25(24)31-3)10-16-26(29)28-23-13-11-22(12-14-23)27(30)34-19-18-32-5-2/h9-16,20H,4-8,17-19H2,1-3H3,(H,28,29)/b16-10+.
What are the key properties of 2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 469.58 g/mol, XLogP of 5.50, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19171941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).