2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide

C27H27Cl2NO4 — CID 87816770

IUPAC2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide
SMILESC#CCOc1ccc([C@H]2CCCC[C@@H]2NC(=O)C(OCC#C)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C27H27Cl2NO4/c1-4-14-33-24-13-11-18(17-25(24)32-3)20-8-6-7-9-23(20)30-27(31)26(34-15-5-2)19-10-12-21(28)22(29)16-19/h1-2,10-13,16-17,20,23,26H,6-9,14-15H2,3H3,(H,30,31)/t20-,23+,26?/m1/s1
InChIKeyYKGWWABSEOYNOO-BITCVIISSA-N
MW500.42 g/mol
LogP5.55
Rot. Bonds9

About 2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide

2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide (PubChem CID 87816770) has the molecular formula C27H27Cl2NO4 and a molecular weight of 500.42 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide
PubChem CID87816770
Molecular FormulaC27H27Cl2NO4
Molecular Weight500.42 g/mol
Exact Mass499.13
IUPAC Name2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide
SMILESC#CCOc1ccc([C@H]2CCCC[C@@H]2NC(=O)C(OCC#C)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C27H27Cl2NO4/c1-4-14-33-24-13-11-18(17-25(24)32-3)20-8-6-7-9-23(20)30-27(31)26(34-15-5-2)19-10-12-21(28)22(29)16-19/h1-2,10-13,16-17,20,23,26H,6-9,14-15H2,3H3,(H,30,31)/t20-,23+,26?/m1/s1
InChIKeyYKGWWABSEOYNOO-BITCVIISSA-N
XLogP5.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide (CID 87816770) is 2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide is C#CCOc1ccc([C@H]2CCCC[C@@H]2NC(=O)C(OCC#C)c2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide?
The InChIKey is YKGWWABSEOYNOO-BITCVIISSA-N. The full InChI is InChI=1S/C27H27Cl2NO4/c1-4-14-33-24-13-11-18(17-25(24)32-3)20-8-6-7-9-23(20)30-27(31)26(34-15-5-2)19-10-12-21(28)22(29)16-19/h1-2,10-13,16-17,20,23,26H,6-9,14-15H2,3H3,(H,30,31)/t20-,23+,26?/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide?
2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide has a molecular weight of 500.42 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(3-methoxy-4-prop-2-ynoxyphenyl)cyclohexyl]-2-prop-2-ynoxyacetamide is sourced from PubChem (CID 87816770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).