2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride

C30H40ClNO4 — CID 3051683

IUPAC2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride
SMILESCCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2oc3ccccc3c(=O)c2C)cc1C.Cl
InChIInChI=1S/C30H39NO4.ClH/c1-6-8-15-31(16-9-7-2)17-12-18-34-29-21(3)19-24(20-22(29)4)28(33)30-23(5)27(32)25-13-10-11-14-26(25)35-30;/h10-11,13-14,19-20H,6-9,12,15-18H2,1-5H3;1H
InChIKeyIQKCXRXHIZGQSM-UHFFFAOYSA-N
MW514.11 g/mol
LogP7.04
Rot. Bonds13

About 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride

2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride (PubChem CID 3051683) has the molecular formula C30H40ClNO4 and a molecular weight of 514.11 g/mol. Its IUPAC name is 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride
PubChem CID3051683
Molecular FormulaC30H40ClNO4
Molecular Weight514.11 g/mol
Exact Mass513.26
IUPAC Name2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride
SMILESCCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2oc3ccccc3c(=O)c2C)cc1C.Cl
InChIInChI=1S/C30H39NO4.ClH/c1-6-8-15-31(16-9-7-2)17-12-18-34-29-21(3)19-24(20-22(29)4)28(33)30-23(5)27(32)25-13-10-11-14-26(25)35-30;/h10-11,13-14,19-20H,6-9,12,15-18H2,1-5H3;1H
InChIKeyIQKCXRXHIZGQSM-UHFFFAOYSA-N
XLogP7.04
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride?
The IUPAC name of 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride (CID 3051683) is 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride.
What is the SMILES notation for 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride?
The canonical SMILES for 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride is CCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2oc3ccccc3c(=O)c2C)cc1C.Cl.
What is the InChIKey of 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride?
The InChIKey is IQKCXRXHIZGQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4.ClH/c1-6-8-15-31(16-9-7-2)17-12-18-34-29-21(3)19-24(20-22(29)4)28(33)30-23(5)27(32)25-13-10-11-14-26(25)35-30;/h10-11,13-14,19-20H,6-9,12,15-18H2,1-5H3;1H.
What are the key properties of 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride?
2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride has a molecular weight of 514.11 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride is sourced from PubChem (CID 3051683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).