CID 89121448

C25H20BCl2NO5 — CID 89121448

IUPAC—
SMILES[B]c1ccc(CCNC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c(Cl)c1
InChIInChI=1S/C25H20BCl2NO5/c26-16-4-1-14(20(27)11-16)7-9-29-24(30)15-2-5-17(6-3-15)34-23-13-22-19(12-21(23)28)18(25(31)32)8-10-33-22/h1-6,11-13,18H,7-10H2,(H,29,30)(H,31,32)
InChIKeyVGMLZAWHLKVIHD-UHFFFAOYSA-N
MW496.16 g/mol
LogP4.50
Rot. Bonds7

About CID 89121448

CID 89121448 (PubChem CID 89121448) has the molecular formula C25H20BCl2NO5 and a molecular weight of 496.16 g/mol.

Molecular Properties

Compound NameCID 89121448
PubChem CID89121448
Molecular FormulaC25H20BCl2NO5
Molecular Weight496.16 g/mol
Exact Mass495.08
IUPAC Name—
SMILES[B]c1ccc(CCNC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c(Cl)c1
InChIInChI=1S/C25H20BCl2NO5/c26-16-4-1-14(20(27)11-16)7-9-29-24(30)15-2-5-17(6-3-15)34-23-13-22-19(12-21(23)28)18(25(31)32)8-10-33-22/h1-6,11-13,18H,7-10H2,(H,29,30)(H,31,32)
InChIKeyVGMLZAWHLKVIHD-UHFFFAOYSA-N
XLogP4.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.16
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
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
6-chloro-7-[4-[2-[4-chloro-2-(2-cyclopropylethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143918941
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
6-chloro-7-[4-(2-naphthalen-2-ylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599432
sodium 6-chloro-7-[4-[2-(2-chloro-4-phenylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080401
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
6-chloro-7-[4-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287176
6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44601356
4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide
CID 126710122

Frequently Asked Questions

What is the IUPAC name of CID 89121448?
The IUPAC name of CID 89121448 (CID 89121448) is not available.
What is the SMILES notation for CID 89121448?
The canonical SMILES for CID 89121448 is [B]c1ccc(CCNC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c(Cl)c1.
What is the InChIKey of CID 89121448?
The InChIKey is VGMLZAWHLKVIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BCl2NO5/c26-16-4-1-14(20(27)11-16)7-9-29-24(30)15-2-5-17(6-3-15)34-23-13-22-19(12-21(23)28)18(25(31)32)8-10-33-22/h1-6,11-13,18H,7-10H2,(H,29,30)(H,31,32).
What are the key properties of CID 89121448?
CID 89121448 has a molecular weight of 496.16 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89121448 is sourced from PubChem (CID 89121448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).