methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate

C48H50O4 — CID 102352771

IUPACmethyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](c2cc(C)c3cc(C(C)C)ccc(C)c2-3)[C@@H](c2ccc(C(=O)OC)cc2)c2cc(C)c3cc(C(C)C)ccc(C)c2-3)cc1
InChIInChI=1S/C48H50O4/c1-27(2)37-13-11-29(5)43-39(25-37)31(7)23-41(43)45(33-15-19-35(20-16-33)47(49)51-9)46(34-17-21-36(22-18-34)48(50)52-10)42-24-32(8)40-26-38(28(3)4)14-12-30(6)44(40)42/h11-28,45-46H,1-10H3/t45-,46-/m0/s1
InChIKeyKFJVVRQTDWUWAP-ZYBCLOSLSA-N
MW690.92 g/mol
LogP11.91
Rot. Bonds9

About methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate

methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate (PubChem CID 102352771) has the molecular formula C48H50O4 and a molecular weight of 690.92 g/mol. Its IUPAC name is methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate
PubChem CID102352771
Molecular FormulaC48H50O4
Molecular Weight690.92 g/mol
Exact Mass690.37
IUPAC Namemethyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](c2cc(C)c3cc(C(C)C)ccc(C)c2-3)[C@@H](c2ccc(C(=O)OC)cc2)c2cc(C)c3cc(C(C)C)ccc(C)c2-3)cc1
InChIInChI=1S/C48H50O4/c1-27(2)37-13-11-29(5)43-39(25-37)31(7)23-41(43)45(33-15-19-35(20-16-33)47(49)51-9)46(34-17-21-36(22-18-34)48(50)52-10)42-24-32(8)40-26-38(28(3)4)14-12-30(6)44(40)42/h11-28,45-46H,1-10H3/t45-,46-/m0/s1
InChIKeyKFJVVRQTDWUWAP-ZYBCLOSLSA-N
XLogP11.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2,5-di(propan-2-yl)benzoyl]benzoate
CID 71377628
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 3-methyl-4-(2-propan-2-ylphenyl)benzoate
CID 24766142
ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate
CID 101363850
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one
CID 12822785
[1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-methylprop-1-enyl] acetate
CID 177428151
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate?
The IUPAC name of methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate (CID 102352771) is methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate is COC(=O)c1ccc([C@@H](c2cc(C)c3cc(C(C)C)ccc(C)c2-3)[C@@H](c2ccc(C(=O)OC)cc2)c2cc(C)c3cc(C(C)C)ccc(C)c2-3)cc1.
What is the InChIKey of methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate?
The InChIKey is KFJVVRQTDWUWAP-ZYBCLOSLSA-N. The full InChI is InChI=1S/C48H50O4/c1-27(2)37-13-11-29(5)43-39(25-37)31(7)23-41(43)45(33-15-19-35(20-16-33)47(49)51-9)46(34-17-21-36(22-18-34)48(50)52-10)42-24-32(8)40-26-38(28(3)4)14-12-30(6)44(40)42/h11-28,45-46H,1-10H3/t45-,46-/m0/s1.
What are the key properties of methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate?
methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate has a molecular weight of 690.92 g/mol, XLogP of 11.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate is sourced from PubChem (CID 102352771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).