methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate

C27H26ClNO3 — CID 66679970

IUPACmethyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)C#Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H26ClNO3/c1-32-26(31)23-13-22(28)7-8-24(23)29-25(30)9-4-17-2-5-21(6-3-17)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-3,5-8,13,18-20H,10-12,14-16H2,1H3,(H,29,30)
InChIKeyRXXIDTFMICKKEW-UHFFFAOYSA-N
MW447.96 g/mol
LogP5.58
Rot. Bonds3

About methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate

methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate (PubChem CID 66679970) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate
PubChem CID66679970
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC Namemethyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)C#Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H26ClNO3/c1-32-26(31)23-13-22(28)7-8-24(23)29-25(30)9-4-17-2-5-21(6-3-17)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-3,5-8,13,18-20H,10-12,14-16H2,1H3,(H,29,30)
InChIKeyRXXIDTFMICKKEW-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate
CID 66679857
2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid
CID 66679797
3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919
N-[4-(1-adamantyl)phenyl]-2,4-dichlorobenzamide
CID 4545545
methyl 2-(3-phenylprop-2-ynoylamino)benzoate
CID 6467561
methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate
CID 66680099
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
methyl 2-(2-bicyclo[2.2.1]heptanylamino)-5-chlorobenzoate
CID 63428139
methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79907432
methyl 5-chloro-2-[[2-(3-methylazetidin-3-yl)oxyacetyl]amino]benzoate
CID 102655772

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate (CID 66679970) is methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NC(=O)C#Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate?
The InChIKey is RXXIDTFMICKKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-32-26(31)23-13-22(28)7-8-24(23)29-25(30)9-4-17-2-5-21(6-3-17)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-3,5-8,13,18-20H,10-12,14-16H2,1H3,(H,29,30).
What are the key properties of methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate?
methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate has a molecular weight of 447.96 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate is sourced from PubChem (CID 66679970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).