methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate

C27H26Cl2N2O5 — CID 126616194

IUPACmethyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])c(NCC2CCOCC2)c1
InChIInChI=1S/C27H26Cl2N2O5/c1-35-26(32)27(19-2-7-22(28)8-3-19,20-4-9-23(29)10-5-20)21-6-11-25(31(33)34)24(16-21)30-17-18-12-14-36-15-13-18/h2-11,16,18,30H,12-15,17H2,1H3
InChIKeyKYWXYRJFCMCBBU-UHFFFAOYSA-N
MW529.42 g/mol
LogP6.25
Rot. Bonds8

About methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate

methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate (PubChem CID 126616194) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate
PubChem CID126616194
Molecular FormulaC27H26Cl2N2O5
Molecular Weight529.42 g/mol
Exact Mass528.12
IUPAC Namemethyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])c(NCC2CCOCC2)c1
InChIInChI=1S/C27H26Cl2N2O5/c1-35-26(32)27(19-2-7-22(28)8-3-19,20-4-9-23(29)10-5-20)21-6-11-25(31(33)34)24(16-21)30-17-18-12-14-36-15-13-18/h2-11,16,18,30H,12-15,17H2,1H3
InChIKeyKYWXYRJFCMCBBU-UHFFFAOYSA-N
XLogP6.25
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate?
The IUPAC name of methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate (CID 126616194) is methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate.
What is the SMILES notation for methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate?
The canonical SMILES for methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate is COC(=O)C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])c(NCC2CCOCC2)c1.
What is the InChIKey of methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate?
The InChIKey is KYWXYRJFCMCBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5/c1-35-26(32)27(19-2-7-22(28)8-3-19,20-4-9-23(29)10-5-20)21-6-11-25(31(33)34)24(16-21)30-17-18-12-14-36-15-13-18/h2-11,16,18,30H,12-15,17H2,1H3.
What are the key properties of methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate?
methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate has a molecular weight of 529.42 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate is sourced from PubChem (CID 126616194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).