4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide

C35H31Cl3N2O6 — CID 157201868

IUPAC4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCOc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1OC.O=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClN2O5.C7H4Cl2O/c1-34-25-12-7-21(17-26(25)35-2)24(18-27(32)31-13-15-36-16-14-31)19-5-10-23(11-6-19)30-28(33)20-3-8-22(29)9-4-20;8-6-3-1-5(2-4-6)7(9)10/h3-12,17-18H,13-16H2,1-2H3,(H,30,33);1-4H
InChIKeyAQWUAVRXNKVMHO-UHFFFAOYSA-N
MW682.00 g/mol
LogP7.62
Rot. Bonds8

About 4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide

4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 157201868) has the molecular formula C35H31Cl3N2O6 and a molecular weight of 682.00 g/mol. Its IUPAC name is 4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide
PubChem CID157201868
Molecular FormulaC35H31Cl3N2O6
Molecular Weight682.00 g/mol
Exact Mass680.12
IUPAC Name4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCOc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1OC.O=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClN2O5.C7H4Cl2O/c1-34-25-12-7-21(17-26(25)35-2)24(18-27(32)31-13-15-36-16-14-31)19-5-10-23(11-6-19)30-28(33)20-3-8-22(29)9-4-20;8-6-3-1-5(2-4-6)7(9)10/h3-12,17-18H,13-16H2,1-2H3,(H,30,33);1-4H
InChIKeyAQWUAVRXNKVMHO-UHFFFAOYSA-N
XLogP7.62
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.00
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea
CID 54348483
3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one
CID 69169085
3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-morpholin-4-ylprop-2-enamide
CID 67584480
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
N-(3,4-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 1099911
3-[6-(2-chlorophenoxy)-3-pyridinyl]-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 54229760
3,4-dimethoxy-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzamide
CID 112981431
(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate
CID 11621926
4-[3-[2-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethenyl]oxiran-2-yl]morpholine
CID 123136742
(Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one
CID 45357098
(E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one
CID 172747303
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide?
The IUPAC name of 4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide (CID 157201868) is 4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide?
The canonical SMILES for 4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide is COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1OC.O=C(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide?
The InChIKey is AQWUAVRXNKVMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O5.C7H4Cl2O/c1-34-25-12-7-21(17-26(25)35-2)24(18-27(32)31-13-15-36-16-14-31)19-5-10-23(11-6-19)30-28(33)20-3-8-22(29)9-4-20;8-6-3-1-5(2-4-6)7(9)10/h3-12,17-18H,13-16H2,1-2H3,(H,30,33);1-4H.
What are the key properties of 4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide?
4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 682.00 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 157201868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).