4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid

C24H26ClNO5S — CID 10205792

IUPAC4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1COc1cc(Cl)c(C)cc1N(Sc1ccc(C)o1)C(C)C
InChIInChI=1S/C24H26ClNO5S/c1-14(2)26(32-23-9-6-16(4)31-23)20-10-15(3)19(25)12-22(20)30-13-18-8-7-17(24(27)28)11-21(18)29-5/h6-12,14H,13H2,1-5H3,(H,27,28)
InChIKeyNHYHVROQXGFJCN-UHFFFAOYSA-N
MW475.99 g/mol
LogP6.76
Rot. Bonds9

About 4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid

4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid (PubChem CID 10205792) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is 4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid
PubChem CID10205792
Molecular FormulaC24H26ClNO5S
Molecular Weight475.99 g/mol
Exact Mass475.12
IUPAC Name4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1COc1cc(Cl)c(C)cc1N(Sc1ccc(C)o1)C(C)C
InChIInChI=1S/C24H26ClNO5S/c1-14(2)26(32-23-9-6-16(4)31-23)20-10-15(3)19(25)12-22(20)30-13-18-8-7-17(24(27)28)11-21(18)29-5/h6-12,14H,13H2,1-5H3,(H,27,28)
InChIKeyNHYHVROQXGFJCN-UHFFFAOYSA-N
XLogP6.76
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.99
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid
CID 10119969
3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid
CID 66623081
4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid
CID 10227851
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
CID 107661535
3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
CID 117219897
4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid
CID 23106401
4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid
CID 23106433
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
(E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
CID 10143255
3-fluoro-4-[(2-methoxyphenoxy)methyl]benzoic acid
CID 63072909

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid (CID 10205792) is 4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1COc1cc(Cl)c(C)cc1N(Sc1ccc(C)o1)C(C)C.
What is the InChIKey of 4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid?
The InChIKey is NHYHVROQXGFJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5S/c1-14(2)26(32-23-9-6-16(4)31-23)20-10-15(3)19(25)12-22(20)30-13-18-8-7-17(24(27)28)11-21(18)29-5/h6-12,14H,13H2,1-5H3,(H,27,28).
What are the key properties of 4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid?
4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid has a molecular weight of 475.99 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfanyl-propan-2-ylamino]phenoxy]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 10205792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).