1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone

C26H25NO6 — CID 21110562

IUPAC1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone
SMILESCOc1c(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)ccc(OCc2ccccc2)c1C(C)=O
InChIInChI=1S/C26H25NO6/c1-16-14-21(27(29)30)19-10-7-11-20(19)25(16)33-23-13-12-22(24(17(2)28)26(23)31-3)32-15-18-8-5-4-6-9-18/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3
InChIKeyVBPKWGYTDQHZHA-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.97
Rot. Bonds8

About 1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone

1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone (PubChem CID 21110562) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone
PubChem CID21110562
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone
SMILESCOc1c(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)ccc(OCc2ccccc2)c1C(C)=O
InChIInChI=1S/C26H25NO6/c1-16-14-21(27(29)30)19-10-7-11-20(19)25(16)33-23-13-12-22(24(17(2)28)26(23)31-3)32-15-18-8-5-4-6-9-18/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3
InChIKeyVBPKWGYTDQHZHA-UHFFFAOYSA-N
XLogP5.97
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
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'}

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Related Compounds

[2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate
CID 23031247
4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031168
4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031167
1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone
CID 139998717
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
CID 91863265
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate
CID 67553054
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 6917360

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone?
The IUPAC name of 1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone (CID 21110562) is 1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone.
What is the SMILES notation for 1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone?
The canonical SMILES for 1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone is COc1c(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)ccc(OCc2ccccc2)c1C(C)=O.
What is the InChIKey of 1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone?
The InChIKey is VBPKWGYTDQHZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-16-14-21(27(29)30)19-10-7-11-20(19)25(16)33-23-13-12-22(24(17(2)28)26(23)31-3)32-15-18-8-5-4-6-9-18/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3.
What are the key properties of 1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone?
1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone has a molecular weight of 447.49 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone is sourced from PubChem (CID 21110562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).