(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

C28H29NO6 — CID 23746376

IUPAC(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESO=C(NC1CCC(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1)OCc1ccccc1
InChIInChI=1S/C28H29NO6/c30-26(19-10-12-20(13-11-19)29-28(32)33-17-18-6-2-1-3-7-18)34-21-14-15-23-22-8-4-5-9-24(22)27(31)35-25(23)16-21/h1-3,6-7,14-16,19-20H,4-5,8-13,17H2,(H,29,32)
InChIKeyXHXQCDKABYAAKT-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.06
Rot. Bonds5

About (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 23746376) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID23746376
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESO=C(NC1CCC(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1)OCc1ccccc1
InChIInChI=1S/C28H29NO6/c30-26(19-10-12-20(13-11-19)29-28(32)33-17-18-6-2-1-3-7-18)34-21-14-15-23-22-8-4-5-9-24(22)27(31)35-25(23)16-21/h1-3,6-7,14-16,19-20H,4-5,8-13,17H2,(H,29,32)
InChIKeyXHXQCDKABYAAKT-UHFFFAOYSA-N
XLogP5.06
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.06
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'}

Analyze (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3847165
1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 4904399
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3747617
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 44664455
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3777606
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3350467
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778
(2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 4887232
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124

Frequently Asked Questions

What is the IUPAC name of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 23746376) is (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is O=C(NC1CCC(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1)OCc1ccccc1.
What is the InChIKey of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is XHXQCDKABYAAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c30-26(19-10-12-20(13-11-19)29-28(32)33-17-18-6-2-1-3-7-18)34-21-14-15-23-22-8-4-5-9-24(22)27(31)35-25(23)16-21/h1-3,6-7,14-16,19-20H,4-5,8-13,17H2,(H,29,32).
What are the key properties of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 23746376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).