3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane

C52H88Cl2N2O2 — CID 157446505

IUPAC3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Cc1cccc(Cl)c1.CCCCCCCCCCCCCCCCCCN=C=O.Nc1cccc(Cl)c1
InChIInChI=1S/C27H45ClO.C19H37NO.C6H6ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(29)24-25-20-19-21-26(28)23-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;7-5-2-1-3-6(8)4-5/h19-21,23H,2-18,22,24H2,1H3;2-18H2,1H3;1-4H,8H2
InChIKeyBSHCRXHGCOJCCE-UHFFFAOYSA-N
MW844.19 g/mol
LogP18.00
Rot. Bonds37

About 3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane

3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane (PubChem CID 157446505) has the molecular formula C52H88Cl2N2O2 and a molecular weight of 844.19 g/mol. Its IUPAC name is 3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane.

Molecular Properties

Compound Name3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane
PubChem CID157446505
Molecular FormulaC52H88Cl2N2O2
Molecular Weight844.19 g/mol
Exact Mass842.62
IUPAC Name3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Cc1cccc(Cl)c1.CCCCCCCCCCCCCCCCCCN=C=O.Nc1cccc(Cl)c1
InChIInChI=1S/C27H45ClO.C19H37NO.C6H6ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(29)24-25-20-19-21-26(28)23-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;7-5-2-1-3-6(8)4-5/h19-21,23H,2-18,22,24H2,1H3;2-18H2,1H3;1-4H,8H2
InChIKeyBSHCRXHGCOJCCE-UHFFFAOYSA-N
XLogP18.00
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.19
LogP ≤ 518.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one
CID 161340665
2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane
CID 158112009
6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976
1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
CID 63192015
1-phenylheptadecan-2-one
CID 12920609
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
butanoic acid;3-chloroaniline
CID 174579608
4-amino-1-(3-chlorophenyl)hexan-2-one
CID 116609053
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
1-(3-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565791
S-ethyl 2-(3-aminophenyl)ethanethioate
CID 21201588
1-(3-chlorophenyl)hex-5-yn-2-one
CID 63656882

Frequently Asked Questions

What is the IUPAC name of 3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane?
The IUPAC name of 3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane (CID 157446505) is 3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane.
What is the SMILES notation for 3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane?
The canonical SMILES for 3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane is CCCCCCCCCCCCCCCCCCCC(=O)Cc1cccc(Cl)c1.CCCCCCCCCCCCCCCCCCN=C=O.Nc1cccc(Cl)c1.
What is the InChIKey of 3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane?
The InChIKey is BSHCRXHGCOJCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45ClO.C19H37NO.C6H6ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(29)24-25-20-19-21-26(28)23-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;7-5-2-1-3-6(8)4-5/h19-21,23H,2-18,22,24H2,1H3;2-18H2,1H3;1-4H,8H2.
What are the key properties of 3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane?
3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane has a molecular weight of 844.19 g/mol, XLogP of 18.00, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane is sourced from PubChem (CID 157446505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).