4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide

C26H23Cl2NO5 — CID 121353967

IUPAC4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
SMILESC=C(O)C1CCOc2cc(Oc3ccc(C(=O)NCC(O)c4ccc(Cl)cc4)cc3)c(Cl)cc21
InChIInChI=1S/C26H23Cl2NO5/c1-15(30)20-10-11-33-24-13-25(22(28)12-21(20)24)34-19-8-4-17(5-9-19)26(32)29-14-23(31)16-2-6-18(27)7-3-16/h2-9,12-13,20,23,30-31H,1,10-11,14H2,(H,29,32)
InChIKeyOGUQBMRLHXBQAV-UHFFFAOYSA-N
MW500.38 g/mol
LogP6.19
Rot. Bonds7

About 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide

4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide (PubChem CID 121353967) has the molecular formula C26H23Cl2NO5 and a molecular weight of 500.38 g/mol. Its IUPAC name is 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
PubChem CID121353967
Molecular FormulaC26H23Cl2NO5
Molecular Weight500.38 g/mol
Exact Mass499.10
IUPAC Name4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
SMILESC=C(O)C1CCOc2cc(Oc3ccc(C(=O)NCC(O)c4ccc(Cl)cc4)cc3)c(Cl)cc21
InChIInChI=1S/C26H23Cl2NO5/c1-15(30)20-10-11-33-24-13-25(22(28)12-21(20)24)34-19-8-4-17(5-9-19)26(32)29-14-23(31)16-2-6-18(27)7-3-16/h2-9,12-13,20,23,30-31H,1,10-11,14H2,(H,29,32)
InChIKeyOGUQBMRLHXBQAV-UHFFFAOYSA-N
XLogP6.19
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-7-[4-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080726
4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide
CID 89050649
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
ethyl 6-chloro-7-[4-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080421
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
6-chloro-7-[4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080219
6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87261003
6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080313
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
6-chloro-7-[4-[2-[4-chloro-2-(2-cyclopropylethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143918941

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide (CID 121353967) is 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide is C=C(O)C1CCOc2cc(Oc3ccc(C(=O)NCC(O)c4ccc(Cl)cc4)cc3)c(Cl)cc21.
What is the InChIKey of 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is OGUQBMRLHXBQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO5/c1-15(30)20-10-11-33-24-13-25(22(28)12-21(20)24)34-19-8-4-17(5-9-19)26(32)29-14-23(31)16-2-6-18(27)7-3-16/h2-9,12-13,20,23,30-31H,1,10-11,14H2,(H,29,32).
What are the key properties of 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide?
4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 500.38 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 121353967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).