(2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate

C29H26ClNO6 — CID 4887232

IUPAC(2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
SMILESO=C(NCC1CCC(C(=O)Oc2cc3oc(=O)c4ccccc4c3cc2Cl)CC1)OCc1ccccc1
InChIInChI=1S/C29H26ClNO6/c30-24-14-23-21-8-4-5-9-22(21)28(33)36-25(23)15-26(24)37-27(32)20-12-10-18(11-13-20)16-31-29(34)35-17-19-6-2-1-3-7-19/h1-9,14-15,18,20H,10-13,16-17H2,(H,31,34)
InChIKeyOXGJSBZGEIJDSO-UHFFFAOYSA-N
MW519.98 g/mol
LogP6.24
Rot. Bonds6

About (2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate

(2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate (PubChem CID 4887232) has the molecular formula C29H26ClNO6 and a molecular weight of 519.98 g/mol. Its IUPAC name is (2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
PubChem CID4887232
Molecular FormulaC29H26ClNO6
Molecular Weight519.98 g/mol
Exact Mass519.14
IUPAC Name(2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
SMILESO=C(NCC1CCC(C(=O)Oc2cc3oc(=O)c4ccccc4c3cc2Cl)CC1)OCc1ccccc1
InChIInChI=1S/C29H26ClNO6/c30-24-14-23-21-8-4-5-9-22(21)28(33)36-25(23)15-26(24)37-27(32)20-12-10-18(11-13-20)16-31-29(34)35-17-19-6-2-1-3-7-19/h1-9,14-15,18,20H,10-13,16-17H2,(H,31,34)
InChIKeyOXGJSBZGEIJDSO-UHFFFAOYSA-N
XLogP6.24
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of (2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate (CID 4887232) is (2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate is O=C(NCC1CCC(C(=O)Oc2cc3oc(=O)c4ccccc4c3cc2Cl)CC1)OCc1ccccc1.
What is the InChIKey of (2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The InChIKey is OXGJSBZGEIJDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO6/c30-24-14-23-21-8-4-5-9-22(21)28(33)36-25(23)15-26(24)37-27(32)20-12-10-18(11-13-20)16-31-29(34)35-17-19-6-2-1-3-7-19/h1-9,14-15,18,20H,10-13,16-17H2,(H,31,34).
What are the key properties of (2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
(2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate has a molecular weight of 519.98 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 4887232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).