4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid

C26H33NO6 — CID 170282645

IUPAC4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c(C)c(OC)c1C
InChIInChI=1S/C26H33NO6/c1-16-22(14-23(30-3)17(2)24(16)31-4)21-8-5-19(13-18(21)15-33-20-6-7-20)27-26(25(28)29)9-11-32-12-10-26/h5,8,13-14,20,27H,6-7,9-12,15H2,1-4H3,(H,28,29)
InChIKeyNWGJZTMSJBPSQU-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.71
Rot. Bonds9

About 4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid

4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 170282645) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID170282645
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c(C)c(OC)c1C
InChIInChI=1S/C26H33NO6/c1-16-22(14-23(30-3)17(2)24(16)31-4)21-8-5-19(13-18(21)15-33-20-6-7-20)27-26(25(28)29)9-11-32-12-10-26/h5,8,13-14,20,27H,6-7,9-12,15H2,1-4H3,(H,28,29)
InChIKeyNWGJZTMSJBPSQU-UHFFFAOYSA-N
XLogP4.71
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280569
4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280599
4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
CID 170282876
4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280517
1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 170282883
4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 170282402
4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280512
4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169292055
4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280825
4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
CID 171646476
4-[3-(cyclopentyloxymethyl)-5-fluoro-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280571
1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 170282044

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid (CID 170282645) is 4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid is COc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c(C)c(OC)c1C.
What is the InChIKey of 4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is NWGJZTMSJBPSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-16-22(14-23(30-3)17(2)24(16)31-4)21-8-5-19(13-18(21)15-33-20-6-7-20)27-26(25(28)29)9-11-32-12-10-26/h5,8,13-14,20,27H,6-7,9-12,15H2,1-4H3,(H,28,29).
What are the key properties of 4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 455.55 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170282645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).