hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate

C30H33NO5 — CID 3492444

IUPAChexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C30H33NO5/c1-3-4-5-9-20-35-30(33)25-14-16-26(17-15-25)31-29(32)19-13-23-12-18-27(28(21-23)34-2)36-22-24-10-7-6-8-11-24/h6-8,10-19,21H,3-5,9,20,22H2,1-2H3,(H,31,32)
InChIKeyUHMZYXWSOJTWSZ-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.66
Rot. Bonds13

About hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate

hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 3492444) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namehexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID3492444
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Namehexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C30H33NO5/c1-3-4-5-9-20-35-30(33)25-14-16-26(17-15-25)31-29(32)19-13-23-12-18-27(28(21-23)34-2)36-22-24-10-7-6-8-11-24/h6-8,10-19,21H,3-5,9,20,22H2,1-2H3,(H,31,32)
InChIKeyUHMZYXWSOJTWSZ-UHFFFAOYSA-N
XLogP6.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.66
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 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3278216
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
CID 19191864
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19171941
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
(E)-N-[4-(dimethylamino)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1190683
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate (CID 3492444) is hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is UHMZYXWSOJTWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5/c1-3-4-5-9-20-35-30(33)25-14-16-26(17-15-25)31-29(32)19-13-23-12-18-27(28(21-23)34-2)36-22-24-10-7-6-8-11-24/h6-8,10-19,21H,3-5,9,20,22H2,1-2H3,(H,31,32).
What are the key properties of hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate?
hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 487.60 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 3492444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).