2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid

C26H24Br2N2O6 — CID 68792854

IUPAC2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid
SMILESCOc1ccc(Oc2c(Br)cc(N(CC(=O)O)C(=O)N3CCOCC3)cc2Br)cc1-c1ccccc1
InChIInChI=1S/C26H24Br2N2O6/c1-34-23-8-7-19(15-20(23)17-5-3-2-4-6-17)36-25-21(27)13-18(14-22(25)28)30(16-24(31)32)26(33)29-9-11-35-12-10-29/h2-8,13-15H,9-12,16H2,1H3,(H,31,32)
InChIKeyQLXADGIAIIUYTH-UHFFFAOYSA-N
MW620.29 g/mol
LogP6.02
Rot. Bonds7

About 2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid

2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid (PubChem CID 68792854) has the molecular formula C26H24Br2N2O6 and a molecular weight of 620.29 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid
PubChem CID68792854
Molecular FormulaC26H24Br2N2O6
Molecular Weight620.29 g/mol
Exact Mass618.00
IUPAC Name2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid
SMILESCOc1ccc(Oc2c(Br)cc(N(CC(=O)O)C(=O)N3CCOCC3)cc2Br)cc1-c1ccccc1
InChIInChI=1S/C26H24Br2N2O6/c1-34-23-8-7-19(15-20(23)17-5-3-2-4-6-17)36-25-21(27)13-18(14-22(25)28)30(16-24(31)32)26(33)29-9-11-35-12-10-29/h2-8,13-15H,9-12,16H2,1H3,(H,31,32)
InChIKeyQLXADGIAIIUYTH-UHFFFAOYSA-N
XLogP6.02
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.29
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
CID 68753198
2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid
CID 68753437
ethyl 2-[[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 75167145
ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)phenyl]methylideneamino]oxypropanoate
CID 46188073
[2-(2,5-dimethoxyphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 35330401
3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)aniline
CID 68750908
2-[4-hydroxy-N-(1,4-oxazepane-4-carbonyl)anilino]acetic acid
CID 62969219
N-(3-methoxyphenyl)-N-methylmorpholine-4-carboxamide
CID 116655319
N-(3-chloro-4-methoxyphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 113172652
2-[2-bromo-4-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 126382780
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[4-(3,4,5-trimethoxyphenyl)phenyl]morpholine-4-carboxamide
CID 149142775
N-(3-chloro-4-methoxyphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1239009

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid (CID 68792854) is 2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid is COc1ccc(Oc2c(Br)cc(N(CC(=O)O)C(=O)N3CCOCC3)cc2Br)cc1-c1ccccc1.
What is the InChIKey of 2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid?
The InChIKey is QLXADGIAIIUYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2N2O6/c1-34-23-8-7-19(15-20(23)17-5-3-2-4-6-17)36-25-21(27)13-18(14-22(25)28)30(16-24(31)32)26(33)29-9-11-35-12-10-29/h2-8,13-15H,9-12,16H2,1H3,(H,31,32).
What are the key properties of 2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid?
2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid has a molecular weight of 620.29 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(4-methoxy-3-phenylphenoxy)-N-(morpholine-4-carbonyl)anilino]acetic acid is sourced from PubChem (CID 68792854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).