methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate

C29H25ClO3 — CID 11730171

IUPACmethyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate
SMILESCOC(=O)C1=C(C(=O)Cl)C2c3ccccc3C1(C(C)(C)Cc1ccccc1)c1ccccc12
InChIInChI=1S/C29H25ClO3/c1-28(2,17-18-11-5-4-6-12-18)29-21-15-9-7-13-19(21)23(20-14-8-10-16-22(20)29)24(26(30)31)25(29)27(32)33-3/h4-16,23H,17H2,1-3H3
InChIKeyJFLBRLAAPXYXJK-UHFFFAOYSA-N
MW456.97 g/mol
LogP5.94
Rot. Bonds5

About methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate

methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate (PubChem CID 11730171) has the molecular formula C29H25ClO3 and a molecular weight of 456.97 g/mol. Its IUPAC name is methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate.

Molecular Properties

Compound Namemethyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate
PubChem CID11730171
Molecular FormulaC29H25ClO3
Molecular Weight456.97 g/mol
Exact Mass456.15
IUPAC Namemethyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate
SMILESCOC(=O)C1=C(C(=O)Cl)C2c3ccccc3C1(C(C)(C)Cc1ccccc1)c1ccccc12
InChIInChI=1S/C29H25ClO3/c1-28(2,17-18-11-5-4-6-12-18)29-21-15-9-7-13-19(21)23(20-14-8-10-16-22(20)29)24(26(30)31)25(29)27(32)33-3/h4-16,23H,17H2,1-3H3
InChIKeyJFLBRLAAPXYXJK-UHFFFAOYSA-N
XLogP5.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 102062827
dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 623667
dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 12628125
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 10862991
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
CID 44725155
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate?
The IUPAC name of methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate (CID 11730171) is methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate.
What is the SMILES notation for methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate?
The canonical SMILES for methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate is COC(=O)C1=C(C(=O)Cl)C2c3ccccc3C1(C(C)(C)Cc1ccccc1)c1ccccc12.
What is the InChIKey of methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate?
The InChIKey is JFLBRLAAPXYXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClO3/c1-28(2,17-18-11-5-4-6-12-18)29-21-15-9-7-13-19(21)23(20-14-8-10-16-22(20)29)24(26(30)31)25(29)27(32)33-3/h4-16,23H,17H2,1-3H3.
What are the key properties of methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate?
methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate has a molecular weight of 456.97 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate is sourced from PubChem (CID 11730171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).