[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate

C30H35NO4 — CID 20804111

IUPAC[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
SMILESCCCCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C30H35NO4/c1-5-6-18-33-27-25-19-24(31-20-22-14-12-21(2)13-15-22)16-17-26(25)35-30(3,4)28(27)34-29(32)23-10-8-7-9-11-23/h7-17,19,27-28,31H,5-6,18,20H2,1-4H3
InChIKeyIJELTXMHQMGPAY-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.86
Rot. Bonds9

About [4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate

[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate (PubChem CID 20804111) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is [4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate.

Molecular Properties

Compound Name[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
PubChem CID20804111
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
SMILESCCCCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C30H35NO4/c1-5-6-18-33-27-25-19-24(31-20-22-14-12-21(2)13-15-22)16-17-26(25)35-30(3,4)28(27)34-29(32)23-10-8-7-9-11-23/h7-17,19,27-28,31H,5-6,18,20H2,1-4H3
InChIKeyIJELTXMHQMGPAY-UHFFFAOYSA-N
XLogP6.86
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20804451
[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-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803698
[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate
CID 20804579
N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804802
[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804259
[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20804168
N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804215
N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804807
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281

Frequently Asked Questions

What is the IUPAC name of [4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate?
The IUPAC name of [4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate (CID 20804111) is [4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate.
What is the SMILES notation for [4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate?
The canonical SMILES for [4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate is CCCCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OC(=O)c1ccccc1.
What is the InChIKey of [4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate?
The InChIKey is IJELTXMHQMGPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-5-6-18-33-27-25-19-24(31-20-22-14-12-21(2)13-15-22)16-17-26(25)35-30(3,4)28(27)34-29(32)23-10-8-7-9-11-23/h7-17,19,27-28,31H,5-6,18,20H2,1-4H3.
What are the key properties of [4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate?
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate has a molecular weight of 473.61 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate is sourced from PubChem (CID 20804111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).