(E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine

C22H27BrFNO5 — CID 129299968

IUPAC(E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine
SMILESCO/N=C/[C@@H](F)[C@H](OCc1ccc(OC)cc1)[C@@H](Br)COCc1ccc(OC)cc1
InChIInChI=1S/C22H27BrFNO5/c1-26-18-8-4-16(5-9-18)13-29-15-20(23)22(21(24)12-25-28-3)30-14-17-6-10-19(27-2)11-7-17/h4-12,20-22H,13-15H2,1-3H3/b25-12+/t20-,21+,22+/m0/s1
InChIKeyKAWVGKXJTXBJPE-KKWLVHLRSA-N
MW484.36 g/mol
LogP4.54
Rot. Bonds13

About (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine

(E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine (PubChem CID 129299968) has the molecular formula C22H27BrFNO5 and a molecular weight of 484.36 g/mol. Its IUPAC name is (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine.

Molecular Properties

Compound Name(E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine
PubChem CID129299968
Molecular FormulaC22H27BrFNO5
Molecular Weight484.36 g/mol
Exact Mass483.11
IUPAC Name(E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine
SMILESCO/N=C/[C@@H](F)[C@H](OCc1ccc(OC)cc1)[C@@H](Br)COCc1ccc(OC)cc1
InChIInChI=1S/C22H27BrFNO5/c1-26-18-8-4-16(5-9-18)13-29-15-20(23)22(21(24)12-25-28-3)30-14-17-6-10-19(27-2)11-7-17/h4-12,20-22H,13-15H2,1-3H3/b25-12+/t20-,21+,22+/m0/s1
InChIKeyKAWVGKXJTXBJPE-KKWLVHLRSA-N
XLogP4.54
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S)-4-bromo-3,5-bis[(4-chlorophenyl)methoxy]-2-fluoro-N-methoxypentan-1-imine;(2S,3S,4S)-4-bromo-3,5-bis[(4-chlorophenyl)methoxy]-2-fluoropentanal
CID 158671706
(2R,3R,4R)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-ol
CID 131734110
[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate
CID 142770150
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(E,2R,3R,4R)-2-fluoro-N-methoxy-3,5-bis(phenylmethoxy)-4-(2,4,5-trichlorophenoxy)pentan-1-imine
CID 118108932
(2R,3R,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 118108863
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
1,2,4-trichloro-5-[(2R,3R,4R)-4-fluoro-1,3-bis[(4-methoxyphenyl)methoxy]pentan-2-yl]oxybenzene
CID 118108776
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
1-methoxy-4-[[(2R)-2-methylpent-3-enoxy]methyl]benzene
CID 71377965
(2R,3S)-3-[(4-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ol
CID 141348712

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine?
The IUPAC name of (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine (CID 129299968) is (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine.
What is the SMILES notation for (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine?
The canonical SMILES for (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine is CO/N=C/[C@@H](F)[C@H](OCc1ccc(OC)cc1)[C@@H](Br)COCc1ccc(OC)cc1.
What is the InChIKey of (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine?
The InChIKey is KAWVGKXJTXBJPE-KKWLVHLRSA-N. The full InChI is InChI=1S/C22H27BrFNO5/c1-26-18-8-4-16(5-9-18)13-29-15-20(23)22(21(24)12-25-28-3)30-14-17-6-10-19(27-2)11-7-17/h4-12,20-22H,13-15H2,1-3H3/b25-12+/t20-,21+,22+/m0/s1.
What are the key properties of (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine?
(E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine has a molecular weight of 484.36 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4S)-4-bromo-2-fluoro-N-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]pentan-1-imine is sourced from PubChem (CID 129299968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).