[4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate

C26H35NO5 — CID 20803871

IUPAC[4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate
SMILESCCNc1ccc2c(c1)C(OCCC1CCCCC1)C(OC(=O)c1ccco1)C(C)(C)O2
InChIInChI=1S/C26H35NO5/c1-4-27-19-12-13-21-20(17-19)23(30-16-14-18-9-6-5-7-10-18)24(26(2,3)32-21)31-25(28)22-11-8-15-29-22/h8,11-13,15,17-18,23-24,27H,4-7,9-10,14,16H2,1-3H3
InChIKeyZXVPCJUMEDQTLZ-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.14
Rot. Bonds8

About [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate

[4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate (PubChem CID 20803871) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate
PubChem CID20803871
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name[4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate
SMILESCCNc1ccc2c(c1)C(OCCC1CCCCC1)C(OC(=O)c1ccco1)C(C)(C)O2
InChIInChI=1S/C26H35NO5/c1-4-27-19-12-13-21-20(17-19)23(30-16-14-18-9-6-5-7-10-18)24(26(2,3)32-21)31-25(28)22-11-8-15-29-22/h8,11-13,15,17-18,23-24,27H,4-7,9-10,14,16H2,1-3H3
InChIKeyZXVPCJUMEDQTLZ-UHFFFAOYSA-N
XLogP6.14
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
CID 20803899
[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20803814
[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate
CID 20804599
[4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20803854
N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804763
[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804593
[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804530
[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570
3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803476
[4-ethoxy-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804304
[6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804550
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803424

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate?
The IUPAC name of [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate (CID 20803871) is [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate.
What is the SMILES notation for [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate?
The canonical SMILES for [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate is CCNc1ccc2c(c1)C(OCCC1CCCCC1)C(OC(=O)c1ccco1)C(C)(C)O2.
What is the InChIKey of [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate?
The InChIKey is ZXVPCJUMEDQTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-4-27-19-12-13-21-20(17-19)23(30-16-14-18-9-6-5-7-10-18)24(26(2,3)32-21)31-25(28)22-11-8-15-29-22/h8,11-13,15,17-18,23-24,27H,4-7,9-10,14,16H2,1-3H3.
What are the key properties of [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate?
[4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate is sourced from PubChem (CID 20803871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).