ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol

C22H29NO4 — CID 170611073

IUPACethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol
SMILESCC.CC.CC1=C(c2ccc([N+](=O)[O-])cc2)c2ccc(O)cc2OC1(C)C
InChIInChI=1S/C18H17NO4.2C2H6/c1-11-17(12-4-6-13(7-5-12)19(21)22)15-9-8-14(20)10-16(15)23-18(11,2)3;2*1-2/h4-10,20H,1-3H3;2*1-2H3
InChIKeyMYSJVVKCHIZDRT-UHFFFAOYSA-N
MW371.48 g/mol
LogP6.35
Rot. Bonds2

About ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol

ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol (PubChem CID 170611073) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol.

Molecular Properties

Compound Nameethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol
PubChem CID170611073
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Nameethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol
SMILESCC.CC.CC1=C(c2ccc([N+](=O)[O-])cc2)c2ccc(O)cc2OC1(C)C
InChIInChI=1S/C18H17NO4.2C2H6/c1-11-17(12-4-6-13(7-5-12)19(21)22)15-9-8-14(20)10-16(15)23-18(11,2)3;2*1-2/h4-10,20H,1-3H3;2*1-2H3
InChIKeyMYSJVVKCHIZDRT-UHFFFAOYSA-N
XLogP6.35
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
4-methylphenol;4-nitrophenol
CID 68529378
3-(4-methylphenyl)-4-nitrophenol
CID 45098062
4-nitrophenol
CID 88714583
3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one
CID 22122698
4-methyl-3-[(4-nitrophenyl)methyl]-2H-chromen-7-ol
CID 67088033
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
3-(4-nitrophenyl)phenol
CID 15743438
4-nitrophenol;phosphane
CID 157153413
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
4-nitrophenol;propan-2-one
CID 18924338
4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol
CID 90723883

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol?
The IUPAC name of ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol (CID 170611073) is ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol.
What is the SMILES notation for ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol?
The canonical SMILES for ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol is CC.CC.CC1=C(c2ccc([N+](=O)[O-])cc2)c2ccc(O)cc2OC1(C)C.
What is the InChIKey of ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol?
The InChIKey is MYSJVVKCHIZDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4.2C2H6/c1-11-17(12-4-6-13(7-5-12)19(21)22)15-9-8-14(20)10-16(15)23-18(11,2)3;2*1-2/h4-10,20H,1-3H3;2*1-2H3.
What are the key properties of ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol?
ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol has a molecular weight of 371.48 g/mol, XLogP of 6.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,3-trimethyl-4-(4-nitrophenyl)chromen-7-ol is sourced from PubChem (CID 170611073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).