2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde

C24H20ClF2NO4 — CID 166755814

IUPAC2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde
SMILESNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C=O)ccc(OCCO)c2F)O1
InChIInChI=1S/C24H20ClF2NO4/c25-22-17(26)10-19-16(11-24(13-28,32-19)15-4-2-1-3-5-15)21(22)20-14(12-30)6-7-18(23(20)27)31-9-8-29/h1-7,10,12,29H,8-9,11,13,28H2/t24-/m1/s1
InChIKeyXFTDBOYCZMJNJM-XMMPIXPASA-N
MW459.88 g/mol
LogP4.26
Rot. Bonds7

About 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde

2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde (PubChem CID 166755814) has the molecular formula C24H20ClF2NO4 and a molecular weight of 459.88 g/mol. Its IUPAC name is 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde.

Molecular Properties

Compound Name2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde
PubChem CID166755814
Molecular FormulaC24H20ClF2NO4
Molecular Weight459.88 g/mol
Exact Mass459.10
IUPAC Name2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde
SMILESNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C=O)ccc(OCCO)c2F)O1
InChIInChI=1S/C24H20ClF2NO4/c25-22-17(26)10-19-16(11-24(13-28,32-19)15-4-2-1-3-5-15)21(22)20-14(12-30)6-7-18(23(20)27)31-9-8-29/h1-7,10,12,29H,8-9,11,13,28H2/t24-/m1/s1
InChIKeyXFTDBOYCZMJNJM-XMMPIXPASA-N
XLogP4.26
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 157340416
4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 156856398
2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 160657913
2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol
CID 156856281
6-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-2,3-dihydro-1H-indene-5-carbaldehyde
CID 170188869
4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
CID 156855833
[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
CID 156855712
2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855703
[(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749067
2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
CID 172515680
[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166749249
acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane
CID 167497052

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde?
The IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde (CID 166755814) is 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde.
What is the SMILES notation for 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde?
The canonical SMILES for 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde is NC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C=O)ccc(OCCO)c2F)O1.
What is the InChIKey of 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde?
The InChIKey is XFTDBOYCZMJNJM-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20ClF2NO4/c25-22-17(26)10-19-16(11-24(13-28,32-19)15-4-2-1-3-5-15)21(22)20-14(12-30)6-7-18(23(20)27)31-9-8-29/h1-7,10,12,29H,8-9,11,13,28H2/t24-/m1/s1.
What are the key properties of 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde?
2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde has a molecular weight of 459.88 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde is sourced from PubChem (CID 166755814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).