methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate

C29H35NO5 — CID 10863736

IUPACmethyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccc3c(c2OC)OC(C)(C)C=C3)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H35NO5/c1-29(2)17-16-21-14-15-24(25(33-3)26(21)35-29)19-30(27(31)22-8-6-5-7-9-22)18-20-10-12-23(13-11-20)28(32)34-4/h10-17,22H,5-9,18-19H2,1-4H3
InChIKeyDQQHHDOERXGFAC-UHFFFAOYSA-N
MW477.60 g/mol
LogP5.78
Rot. Bonds7

About methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate

methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate (PubChem CID 10863736) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate
PubChem CID10863736
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Namemethyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccc3c(c2OC)OC(C)(C)C=C3)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H35NO5/c1-29(2)17-16-21-14-15-24(25(33-3)26(21)35-29)19-30(27(31)22-8-6-5-7-9-22)18-20-10-12-23(13-11-20)28(32)34-4/h10-17,22H,5-9,18-19H2,1-4H3
InChIKeyDQQHHDOERXGFAC-UHFFFAOYSA-N
XLogP5.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate (CID 10863736) is methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(Cc2ccc3c(c2OC)OC(C)(C)C=C3)C(=O)C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate?
The InChIKey is DQQHHDOERXGFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-29(2)17-16-21-14-15-24(25(33-3)26(21)35-29)19-30(27(31)22-8-6-5-7-9-22)18-20-10-12-23(13-11-20)28(32)34-4/h10-17,22H,5-9,18-19H2,1-4H3.
What are the key properties of methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate?
methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate has a molecular weight of 477.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[cyclohexanecarbonyl-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 10863736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).