1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate

C27H26BrClN2O4 — CID 143536004

IUPAC1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(c3cc(Br)ccc3N)CCN2C=O)cc1.COc1ccc(Cl)cc1
InChIInChI=1S/C20H19BrN2O3.C7H7ClO/c1-26-20(25)14-4-2-13(3-5-14)19-10-15(8-9-23(19)12-24)17-11-16(21)6-7-18(17)22;1-9-7-4-2-6(8)3-5-7/h2-7,10-12,19H,8-9,22H2,1H3;2-5H,1H3
InChIKeyGFRYYBDQAQDTPM-UHFFFAOYSA-N
MW557.87 g/mol
LogP6.15
Rot. Bonds5

About 1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate

1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate (PubChem CID 143536004) has the molecular formula C27H26BrClN2O4 and a molecular weight of 557.87 g/mol. Its IUPAC name is 1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate.

Molecular Properties

Compound Name1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate
PubChem CID143536004
Molecular FormulaC27H26BrClN2O4
Molecular Weight557.87 g/mol
Exact Mass556.08
IUPAC Name1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(c3cc(Br)ccc3N)CCN2C=O)cc1.COc1ccc(Cl)cc1
InChIInChI=1S/C20H19BrN2O3.C7H7ClO/c1-26-20(25)14-4-2-13(3-5-14)19-10-15(8-9-23(19)12-24)17-11-16(21)6-7-18(17)22;1-9-7-4-2-6(8)3-5-7/h2-7,10-12,19H,8-9,22H2,1H3;2-5H,1H3
InChIKeyGFRYYBDQAQDTPM-UHFFFAOYSA-N
XLogP6.15
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.87
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate
CID 143536177
4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene
CID 143312890
4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143536008
4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane
CID 143535874
6-bromo-1-hydroxy-2-(4-methoxyphenyl)-2H-quinoline-4-carboxylic acid
CID 154348280
formic acid;methyl 4-methoxybenzoate
CID 159779883
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
CID 7956906
propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 143312650
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate?
The IUPAC name of 1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate (CID 143536004) is 1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate.
What is the SMILES notation for 1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate?
The canonical SMILES for 1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate is COC(=O)c1ccc(C2C=C(c3cc(Br)ccc3N)CCN2C=O)cc1.COc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate?
The InChIKey is GFRYYBDQAQDTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3.C7H7ClO/c1-26-20(25)14-4-2-13(3-5-14)19-10-15(8-9-23(19)12-24)17-11-16(21)6-7-18(17)22;1-9-7-4-2-6(8)3-5-7/h2-7,10-12,19H,8-9,22H2,1H3;2-5H,1H3.
What are the key properties of 1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate?
1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate has a molecular weight of 557.87 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate is sourced from PubChem (CID 143536004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).