2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium

C27H27ClNO+ — CID 6996727

IUPAC2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium
SMILESCc1ccc(C2=C(Cl)C(=CC[NH+](C)C)[C@H](c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C27H26ClNO/c1-19-13-15-21(16-14-19)27-26(28)23(17-18-29(2)3)25(20-9-5-4-6-10-20)22-11-7-8-12-24(22)30-27/h4-17,25H,18H2,1-3H3/p+1/t25-/m1/s1
InChIKeySKHITEJNZGODQD-RUZDIDTESA-O
MW416.97 g/mol
LogP5.20
Rot. Bonds4

About 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium

2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium (PubChem CID 6996727) has the molecular formula C27H27ClNO+ and a molecular weight of 416.97 g/mol. Its IUPAC name is 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium
PubChem CID6996727
Molecular FormulaC27H27ClNO+
Molecular Weight416.97 g/mol
Exact Mass416.18
IUPAC Name2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium
SMILESCc1ccc(C2=C(Cl)C(=CC[NH+](C)C)[C@H](c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C27H26ClNO/c1-19-13-15-21(16-14-19)27-26(28)23(17-18-29(2)3)25(20-9-5-4-6-10-20)22-11-7-8-12-24(22)30-27/h4-17,25H,18H2,1-3H3/p+1/t25-/m1/s1
InChIKeySKHITEJNZGODQD-RUZDIDTESA-O
XLogP5.20
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium 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

3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine
CID 3815652
[2-(4-methoxyphenyl)-4-phenyl-4H-chromen-3-yl]methyl-dimethylazanium chloride
CID 2869420
1-[(4S)-2,4-diphenyl-4H-chromen-3-yl]-N,N-dimethylmethanamine
CID 7047438
1-[(4R)-4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]-N-phenylmethanimine
CID 40544814
(4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde
CID 1362893
N-(2-bromophenyl)-1-[(4S)-4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methanimine
CID 27046835
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
2,7-dimethyl-9-phenyl-9H-xanthene
CID 22643678
1-(2,4-diphenyl-4H-chromen-3-yl)-N-phenylmethanimine
CID 2853172
2-methylpropane;9-phenyl-9H-xanthene
CID 158880886
1-[2-(3,4-dimethoxyphenyl)-4-phenyl-4H-chromen-3-yl]-N,N-dimethylmethanamine
CID 3456540
ethane;3-phenyl-3H-1-benzofuran-2-one
CID 91570069

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium?
The IUPAC name of 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium (CID 6996727) is 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium is Cc1ccc(C2=C(Cl)C(=CC[NH+](C)C)[C@H](c3ccccc3)c3ccccc3O2)cc1.
What is the InChIKey of 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium?
The InChIKey is SKHITEJNZGODQD-RUZDIDTESA-O. The full InChI is InChI=1S/C27H26ClNO/c1-19-13-15-21(16-14-19)27-26(28)23(17-18-29(2)3)25(20-9-5-4-6-10-20)22-11-7-8-12-24(22)30-27/h4-17,25H,18H2,1-3H3/p+1/t25-/m1/s1.
What are the key properties of 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium?
2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium has a molecular weight of 416.97 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-chloro-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepin-4-ylidene]ethyl-dimethylazanium is sourced from PubChem (CID 6996727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).