ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate

C30H35NO5 — CID 18625857

IUPACethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
SMILESCCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(O)cc3)cc2)cc1)C(=O)OCC
InChIInChI=1S/C30H35NO5/c1-3-5-6-26(30(34)35-4-2)21-22-7-17-28(18-8-22)36-20-19-31-29(33)25-11-9-23(10-12-25)24-13-15-27(32)16-14-24/h7-18,26,32H,3-6,19-21H2,1-2H3,(H,31,33)
InChIKeyRFAZESCALJSURN-UHFFFAOYSA-N
MW489.61 g/mol
LogP5.78
Rot. Bonds13

About ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate

ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate (PubChem CID 18625857) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
PubChem CID18625857
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Nameethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
SMILESCCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(O)cc3)cc2)cc1)C(=O)OCC
InChIInChI=1S/C30H35NO5/c1-3-5-6-26(30(34)35-4-2)21-22-7-17-28(18-8-22)36-20-19-31-29(33)25-11-9-23(10-12-25)24-13-15-27(32)16-14-24/h7-18,26,32H,3-6,19-21H2,1-2H3,(H,31,33)
InChIKeyRFAZESCALJSURN-UHFFFAOYSA-N
XLogP5.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
CID 18625740
ethyl 2-[[4-[2-[(6-phenoxypyridine-3-carbonyl)amino]ethoxy]phenyl]methyl]hexanoate
CID 18625705
ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
CID 18625702
2-[[4-[2-[[4-[3-(ethoxymethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
CID 18625995
sodium 2-[[4-[2-[[4-[3-[ethoxy(methoxy)methyl]phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
CID 70024962
ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate
CID 18626003
sodium;hydride;2-[[4-[2-(quinoline-3-carbonylamino)ethoxy]phenyl]methyl]hexanoic acid
CID 173223137
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate
CID 18625895
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
4-butoxy-N-hexadecylbenzamide
CID 4936106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate?
The IUPAC name of ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate (CID 18625857) is ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate.
What is the SMILES notation for ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate?
The canonical SMILES for ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate is CCCCC(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(O)cc3)cc2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate?
The InChIKey is RFAZESCALJSURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-3-5-6-26(30(34)35-4-2)21-22-7-17-28(18-8-22)36-20-19-31-29(33)25-11-9-23(10-12-25)24-13-15-27(32)16-14-24/h7-18,26,32H,3-6,19-21H2,1-2H3,(H,31,33).
What are the key properties of ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate?
ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate has a molecular weight of 489.61 g/mol, XLogP of 5.78, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate is sourced from PubChem (CID 18625857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).