(2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid

C33H34FNO5 — CID 177291962

IUPAC(2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid
SMILESCOc1cc(CN(C)C)cc(OC)c1-c1cccc2c(C[C@H](CC(=O)c3c(C)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C33H34FNO5/c1-20-9-6-14-27(34)31(20)28(36)18-23(33(37)38)17-22-10-7-12-25-24(22)11-8-13-26(25)32-29(39-4)15-21(19-35(2)3)16-30(32)40-5/h6-16,23H,17-19H2,1-5H3,(H,37,38)/t23-/m1/s1
InChIKeyONCHVNAYMQOOCO-HSZRJFAPSA-N
MW543.64 g/mol
LogP6.55
Rot. Bonds11

About (2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid

(2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid (PubChem CID 177291962) has the molecular formula C33H34FNO5 and a molecular weight of 543.64 g/mol. Its IUPAC name is (2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid
PubChem CID177291962
Molecular FormulaC33H34FNO5
Molecular Weight543.64 g/mol
Exact Mass543.24
IUPAC Name(2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid
SMILESCOc1cc(CN(C)C)cc(OC)c1-c1cccc2c(C[C@H](CC(=O)c3c(C)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C33H34FNO5/c1-20-9-6-14-27(34)31(20)28(36)18-23(33(37)38)17-22-10-7-12-25-24(22)11-8-13-26(25)32-29(39-4)15-21(19-35(2)3)16-30(32)40-5/h6-16,23H,17-19H2,1-5H3,(H,37,38)/t23-/m1/s1
InChIKeyONCHVNAYMQOOCO-HSZRJFAPSA-N
XLogP6.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid
CID 66775043
2-[4-[[(3,5-Dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773644
2-[2-[4-[[(3,5-Dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66773977
3-[2-[4-[[(3,5-Dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 66774424
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774667
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774701
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-(3-phenyl-2,3-ditritiopropyl)amino]methyl]phenyl]acetic acid
CID 145953444
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-[3-(4-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66775139
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid
CID 134153933
(4,5-Dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-tetradecylazanium bromide
CID 71456332
(4,5-Dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
CID 71458170
Didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
CID 71460043

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid (CID 177291962) is (2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid is COc1cc(CN(C)C)cc(OC)c1-c1cccc2c(C[C@H](CC(=O)c3c(C)cccc3F)C(=O)O)cccc12.
What is the InChIKey of (2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid?
The InChIKey is ONCHVNAYMQOOCO-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H34FNO5/c1-20-9-6-14-27(34)31(20)28(36)18-23(33(37)38)17-22-10-7-12-25-24(22)11-8-13-26(25)32-29(39-4)15-21(19-35(2)3)16-30(32)40-5/h6-16,23H,17-19H2,1-5H3,(H,37,38)/t23-/m1/s1.
What are the key properties of (2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid?
(2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid has a molecular weight of 543.64 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 177291962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).