6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C26H24ClNO5 — CID 44600073

IUPAC6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCCc1ccccc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H24ClNO5/c27-22-15-21-20(26(30)31)12-14-32-23(21)16-24(22)33-19-10-8-18(9-11-19)25(29)28-13-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,15-16,20H,4,7,12-14H2,(H,28,29)(H,30,31)
InChIKeyRJZMKEBUGXWEDB-UHFFFAOYSA-N
MW465.93 g/mol
LogP5.45
Rot. Bonds8

About 6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44600073) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is 6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44600073
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCCc1ccccc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H24ClNO5/c27-22-15-21-20(26(30)31)12-14-32-23(21)16-24(22)33-19-10-8-18(9-11-19)25(29)28-13-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,15-16,20H,4,7,12-14H2,(H,28,29)(H,30,31)
InChIKeyRJZMKEBUGXWEDB-UHFFFAOYSA-N
XLogP5.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44600073) is 6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCCc1ccccc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is RJZMKEBUGXWEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5/c27-22-15-21-20(26(30)31)12-14-32-23(21)16-24(22)33-19-10-8-18(9-11-19)25(29)28-13-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,15-16,20H,4,7,12-14H2,(H,28,29)(H,30,31).
What are the key properties of 6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 465.93 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-(3-phenylpropylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44600073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).