(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol

C16H17NO5 — CID 91678407

IUPAC(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
SMILESCOc1ccc(C(O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H17NO5/c1-10-4-5-11(8-13(10)17(19)20)16(18)12-6-7-14(21-2)15(9-12)22-3/h4-9,16,18H,1-3H3
InChIKeyJMEFOODYKHEDDC-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.00
Rot. Bonds5

About (3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol

(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol (PubChem CID 91678407) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
PubChem CID91678407
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
SMILESCOc1ccc(C(O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H17NO5/c1-10-4-5-11(8-13(10)17(19)20)16(18)12-6-7-14(21-2)15(9-12)22-3/h4-9,16,18H,1-3H3
InChIKeyJMEFOODYKHEDDC-UHFFFAOYSA-N
XLogP3.00
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
CID 158735382
CID 158735382
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol
CID 100804148
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol?
The IUPAC name of (3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol (CID 91678407) is (3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol?
The canonical SMILES for (3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol is COc1ccc(C(O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol?
The InChIKey is JMEFOODYKHEDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-10-4-5-11(8-13(10)17(19)20)16(18)12-6-7-14(21-2)15(9-12)22-3/h4-9,16,18H,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol?
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol has a molecular weight of 303.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol is sourced from PubChem (CID 91678407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).