methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate

C22H25ClFNO5 — CID 130367674

IUPACmethyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate
SMILESCOC(=O)c1cc(N)c(OC[C@@]2(C(OC)OC)CCCc3cc(Cl)ccc32)cc1F
InChIInChI=1S/C22H25ClFNO5/c1-27-20(26)15-10-18(25)19(11-17(15)24)30-12-22(21(28-2)29-3)8-4-5-13-9-14(23)6-7-16(13)22/h6-7,9-11,21H,4-5,8,12,25H2,1-3H3/t22-/m0/s1
InChIKeyAKVMJLRMQFFDMR-QFIPXVFZSA-N
MW437.90 g/mol
LogP4.12
Rot. Bonds7

About methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate

methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate (PubChem CID 130367674) has the molecular formula C22H25ClFNO5 and a molecular weight of 437.90 g/mol. Its IUPAC name is methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate
PubChem CID130367674
Molecular FormulaC22H25ClFNO5
Molecular Weight437.90 g/mol
Exact Mass437.14
IUPAC Namemethyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate
SMILESCOC(=O)c1cc(N)c(OC[C@@]2(C(OC)OC)CCCc3cc(Cl)ccc32)cc1F
InChIInChI=1S/C22H25ClFNO5/c1-27-20(26)15-10-18(25)19(11-17(15)24)30-12-22(21(28-2)29-3)8-4-5-13-9-14(23)6-7-16(13)22/h6-7,9-11,21H,4-5,8,12,25H2,1-3H3/t22-/m0/s1
InChIKeyAKVMJLRMQFFDMR-QFIPXVFZSA-N
XLogP4.12
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
CID 162456155
methyl 4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-[[(2R,4R)-4-methoxy-2-propylhex-5-enyl]amino]benzoate
CID 170227487
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate
CID 148786266
1-amino-6-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911212
[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate
CID 118903640
methyl 5-amino-2-chloro-4-propoxybenzoate
CID 112757042
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
[(1R)-6-chloro-1-(dimethoxymethyl)-4,4-difluoro-2,3-dihydronaphthalen-1-yl]methanol
CID 162455831
methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
methyl 5-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024991

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate?
The IUPAC name of methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate (CID 130367674) is methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate?
The canonical SMILES for methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate is COC(=O)c1cc(N)c(OC[C@@]2(C(OC)OC)CCCc3cc(Cl)ccc32)cc1F.
What is the InChIKey of methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate?
The InChIKey is AKVMJLRMQFFDMR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25ClFNO5/c1-27-20(26)15-10-18(25)19(11-17(15)24)30-12-22(21(28-2)29-3)8-4-5-13-9-14(23)6-7-16(13)22/h6-7,9-11,21H,4-5,8,12,25H2,1-3H3/t22-/m0/s1.
What are the key properties of methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate?
methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate has a molecular weight of 437.90 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate is sourced from PubChem (CID 130367674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).