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

C32H44ClNO6 — CID 170227487

IUPACmethyl 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
SMILESC=C[C@@H](C[C@@H](CCC)CNc1cc(C(=O)OC)ccc1OC[C@@]1(C(OC)OC)CCCc2cc(Cl)ccc21)OC
InChIInChI=1S/C32H44ClNO6/c1-7-10-22(17-26(8-2)36-3)20-34-28-19-24(30(35)37-4)12-15-29(28)40-21-32(31(38-5)39-6)16-9-11-23-18-25(33)13-14-27(23)32/h8,12-15,18-19,22,26,31,34H,2,7,9-11,16-17,20-21H2,1,3-6H3/t22-,26+,32+/m1/s1
InChIKeyVKQCGPPSAQVPFK-UBLOXDIOSA-N
MW574.16 g/mol
LogP6.82
Rot. Bonds16

About 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

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 (PubChem CID 170227487) has the molecular formula C32H44ClNO6 and a molecular weight of 574.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID170227487
Molecular FormulaC32H44ClNO6
Molecular Weight574.16 g/mol
Exact Mass573.29
IUPAC Namemethyl 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
SMILESC=C[C@@H](C[C@@H](CCC)CNc1cc(C(=O)OC)ccc1OC[C@@]1(C(OC)OC)CCCc2cc(Cl)ccc21)OC
InChIInChI=1S/C32H44ClNO6/c1-7-10-22(17-26(8-2)36-3)20-34-28-19-24(30(35)37-4)12-15-29(28)40-21-32(31(38-5)39-6)16-9-11-23-18-25(33)13-14-27(23)32/h8,12-15,18-19,22,26,31,34H,2,7,9-11,16-17,20-21H2,1,3-6H3/t22-,26+,32+/m1/s1
InChIKeyVKQCGPPSAQVPFK-UBLOXDIOSA-N
XLogP6.82
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.16
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate
CID 148786266
methyl (4S)-7-chloro-5'-[[(2R,3S)-2-[(1S)-1-methoxyprop-2-enyl]oxolan-3-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 171770433
4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid
CID 118903629
methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
CID 43714697
4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid
CID 166665821
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 102085766
tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate
CID 130367465
methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665707
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524
6-chloro-1-(methoxymethyl)-3,4-dihydro-2H-naphthalen-1-amine
CID 105483573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H](C[C@@H](CCC)CNc1cc(C(=O)OC)ccc1OC[C@@]1(C(OC)OC)CCCc2cc(Cl)ccc21)OC.
What is the InChIKey of 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?
The InChIKey is VKQCGPPSAQVPFK-UBLOXDIOSA-N. The full InChI is InChI=1S/C32H44ClNO6/c1-7-10-22(17-26(8-2)36-3)20-34-28-19-24(30(35)37-4)12-15-29(28)40-21-32(31(38-5)39-6)16-9-11-23-18-25(33)13-14-27(23)32/h8,12-15,18-19,22,26,31,34H,2,7,9-11,16-17,20-21H2,1,3-6H3/t22-,26+,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 574.16 g/mol, XLogP of 6.82, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170227487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).