2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate

C38H56ClNO6 — CID 173458113

IUPAC2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate
SMILESCCCCCCCCCCCCC(COC(=O)c1ccc(Cl)c(NC(=CC(=O)OCC)CC)c1)Oc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H56ClNO6/c1-7-10-11-12-13-14-15-16-17-18-19-31(46-30-21-23-35(41)32(26-30)38(4,5)6)27-45-37(43)28-20-22-33(39)34(24-28)40-29(8-2)25-36(42)44-9-3/h20-26,31,40-41H,7-19,27H2,1-6H3
InChIKeyUKIAOSJNDGXFOR-UHFFFAOYSA-N
MW658.32 g/mol
LogP10.53
Rot. Bonds21

About 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate

2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate (PubChem CID 173458113) has the molecular formula C38H56ClNO6 and a molecular weight of 658.32 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate.

Molecular Properties

Compound Name2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate
PubChem CID173458113
Molecular FormulaC38H56ClNO6
Molecular Weight658.32 g/mol
Exact Mass657.38
IUPAC Name2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate
SMILESCCCCCCCCCCCCC(COC(=O)c1ccc(Cl)c(NC(=CC(=O)OCC)CC)c1)Oc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H56ClNO6/c1-7-10-11-12-13-14-15-16-17-18-19-31(46-30-21-23-35(41)32(26-30)38(4,5)6)27-45-37(43)28-20-22-33(39)34(24-28)40-29(8-2)25-36(42)44-9-3/h20-26,31,40-41H,7-19,27H2,1-6H3
InChIKeyUKIAOSJNDGXFOR-UHFFFAOYSA-N
XLogP10.53
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.32
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate
CID 18711249
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
CID 56978621
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755
ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
CID 838209
decyl 3,4-dihydroxybenzoate
CID 10063047
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
3-(3,4-dihydroxyphenoxy)nonadecanoic acid
CID 139673022
(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate
CID 53439592
ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate
CID 132656492
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate?
The IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate (CID 173458113) is 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate.
What is the SMILES notation for 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate?
The canonical SMILES for 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate is CCCCCCCCCCCCC(COC(=O)c1ccc(Cl)c(NC(=CC(=O)OCC)CC)c1)Oc1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate?
The InChIKey is UKIAOSJNDGXFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56ClNO6/c1-7-10-11-12-13-14-15-16-17-18-19-31(46-30-21-23-35(41)32(26-30)38(4,5)6)27-45-37(43)28-20-22-33(39)34(24-28)40-29(8-2)25-36(42)44-9-3/h20-26,31,40-41H,7-19,27H2,1-6H3.
What are the key properties of 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate?
2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate has a molecular weight of 658.32 g/mol, XLogP of 10.53, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate is sourced from PubChem (CID 173458113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).