7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one

C29H28N2O5 — CID 2530045

IUPAC7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(COc4ccc5c(C)cc(=O)oc5c4)cc3)CC2)cc1
InChIInChI=1S/C29H28N2O5/c1-20-17-28(32)36-27-18-25(11-12-26(20)27)35-19-21-3-5-22(6-4-21)29(33)31-15-13-30(14-16-31)23-7-9-24(34-2)10-8-23/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeySMZSEWPFZGCQAY-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.65
Rot. Bonds6

About 7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one

7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one (PubChem CID 2530045) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one
PubChem CID2530045
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(COc4ccc5c(C)cc(=O)oc5c4)cc3)CC2)cc1
InChIInChI=1S/C29H28N2O5/c1-20-17-28(32)36-27-18-25(11-12-26(20)27)35-19-21-3-5-22(6-4-21)29(33)31-15-13-30(14-16-31)23-7-9-24(34-2)10-8-23/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeySMZSEWPFZGCQAY-UHFFFAOYSA-N
XLogP4.65
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957
7-[[4-[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one
CID 97341297
7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one
CID 97341296
[4-(4-methoxybenzoyl)piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]phenyl]methanone
CID 87055955
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
1-ethyl-2-methyl-N'-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoyl]benzimidazole-5-carbohydrazide
CID 2443889
7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 3852542
[4-[(3,4-dimethylphenoxy)methyl]phenyl]-morpholin-4-ylmethanone
CID 894880
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
CID 40696784
N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 7946928
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35181036
[4-[(4-methoxyphenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325642

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one (CID 2530045) is 7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one is COc1ccc(N2CCN(C(=O)c3ccc(COc4ccc5c(C)cc(=O)oc5c4)cc3)CC2)cc1.
What is the InChIKey of 7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one?
The InChIKey is SMZSEWPFZGCQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-20-17-28(32)36-27-18-25(11-12-26(20)27)35-19-21-3-5-22(6-4-21)29(33)31-15-13-30(14-16-31)23-7-9-24(34-2)10-8-23/h3-12,17-18H,13-16,19H2,1-2H3.
What are the key properties of 7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one?
7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one has a molecular weight of 484.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 2530045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).