1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid

C27H33NO5 — CID 58438697

IUPAC1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
SMILESCCCc1ccc(COc2ccc3c(c2)OCC(CN2CCC(C(=O)O)CC2)=C3)c(OC)c1
InChIInChI=1S/C27H33NO5/c1-3-4-19-5-6-23(25(14-19)31-2)18-32-24-8-7-22-13-20(17-33-26(22)15-24)16-28-11-9-21(10-12-28)27(29)30/h5-8,13-15,21H,3-4,9-12,16-18H2,1-2H3,(H,29,30)
InChIKeyZOWREVLIXGCXCS-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.80
Rot. Bonds9

About 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid

1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 58438697) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
PubChem CID58438697
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
SMILESCCCc1ccc(COc2ccc3c(c2)OCC(CN2CCC(C(=O)O)CC2)=C3)c(OC)c1
InChIInChI=1S/C27H33NO5/c1-3-4-19-5-6-23(25(14-19)31-2)18-32-24-8-7-22-13-20(17-33-26(22)15-24)16-28-11-9-21(10-12-28)27(29)30/h5-8,13-15,21H,3-4,9-12,16-18H2,1-2H3,(H,29,30)
InChIKeyZOWREVLIXGCXCS-UHFFFAOYSA-N
XLogP4.80
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162330200
1-[[5-chloro-8-[(2-methoxy-4-propylphenyl)methoxy]-2,3-dihydro-1-benzoxepin-4-yl]methyl]azetidine-3-carboxylic acid
CID 58438805
(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
CID 160924298
(3R)-1-[[7-(methoxymethoxy)-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 67773777
1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrate
CID 66694477
ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 89063836
ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 58439133
ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 164580260
(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 58438796
1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 76786476
ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate
CID 58438895
2-[1-[[7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
CID 88565558

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid (CID 58438697) is 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid is CCCc1ccc(COc2ccc3c(c2)OCC(CN2CCC(C(=O)O)CC2)=C3)c(OC)c1.
What is the InChIKey of 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is ZOWREVLIXGCXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-3-4-19-5-6-23(25(14-19)31-2)18-32-24-8-7-22-13-20(17-33-26(22)15-24)16-28-11-9-21(10-12-28)27(29)30/h5-8,13-15,21H,3-4,9-12,16-18H2,1-2H3,(H,29,30).
What are the key properties of 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid?
1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 451.56 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58438697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).