4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one

C30H35NO7 — CID 70484056

IUPAC4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one
SMILESCOCCOCOc1c(OC)cc(C=CC(=O)C(N)COC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C30H35NO7/c1-33-16-17-36-21-38-30-27(34-2)18-22(19-28(30)35-3)14-15-26(32)25(31)20-37-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,18-19,25,29H,16-17,20-21,31H2,1-3H3
InChIKeyYCAJJTDKYQQQJH-UHFFFAOYSA-N
MW521.61 g/mol
LogP4.42
Rot. Bonds16

About 4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one

4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one (PubChem CID 70484056) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is 4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one
PubChem CID70484056
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one
SMILESCOCCOCOc1c(OC)cc(C=CC(=O)C(N)COC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C30H35NO7/c1-33-16-17-36-21-38-30-27(34-2)18-22(19-28(30)35-3)14-15-26(32)25(31)20-37-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,18-19,25,29H,16-17,20-21,31H2,1-3H3
InChIKeyYCAJJTDKYQQQJH-UHFFFAOYSA-N
XLogP4.42
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 70431421
(E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70482910
2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid
CID 54120167
3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 67778495
3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid
CID 54539611
3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one
CID 54242735
4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid
CID 67078911
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one?
The IUPAC name of 4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one (CID 70484056) is 4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one.
What is the SMILES notation for 4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one?
The canonical SMILES for 4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one is COCCOCOc1c(OC)cc(C=CC(=O)C(N)COC(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of 4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one?
The InChIKey is YCAJJTDKYQQQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7/c1-33-16-17-36-21-38-30-27(34-2)18-22(19-28(30)35-3)14-15-26(32)25(31)20-37-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,18-19,25,29H,16-17,20-21,31H2,1-3H3.
What are the key properties of 4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one?
4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one has a molecular weight of 521.61 g/mol, XLogP of 4.42, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one is sourced from PubChem (CID 70484056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).