2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid

C44H43N3O14 — CID 140905031

IUPAC2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid
SMILESCOc1ccc(C2=C3C=CCC=C3Oc3cc(OCc4cc(N(CC(=O)O)CC(=O)O)c(OCCOc5cc(OC)ccc5N(C)CC(=O)O)cc4[N+](=O)[O-])ccc32)c(C)c1
InChIInChI=1S/C44H43N3O14/c1-26-17-28(56-3)9-12-31(26)44-32-7-5-6-8-37(32)61-38-20-30(10-13-33(38)44)60-25-27-18-36(46(23-42(50)51)24-43(52)53)40(21-35(27)47(54)55)59-16-15-58-39-19-29(57-4)11-14-34(39)45(2)22-41(48)49/h5,7-14,17-21H,6,15-16,22-25H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)
InChIKeyVYCHYRJXCZPONZ-UHFFFAOYSA-N
MW837.83 g/mol
LogP6.49
Rot. Bonds20

About 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid

2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid (PubChem CID 140905031) has the molecular formula C44H43N3O14 and a molecular weight of 837.83 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid
PubChem CID140905031
Molecular FormulaC44H43N3O14
Molecular Weight837.83 g/mol
Exact Mass837.27
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid
SMILESCOc1ccc(C2=C3C=CCC=C3Oc3cc(OCc4cc(N(CC(=O)O)CC(=O)O)c(OCCOc5cc(OC)ccc5N(C)CC(=O)O)cc4[N+](=O)[O-])ccc32)c(C)c1
InChIInChI=1S/C44H43N3O14/c1-26-17-28(56-3)9-12-31(26)44-32-7-5-6-8-37(32)61-38-20-30(10-13-33(38)44)60-25-27-18-36(46(23-42(50)51)24-43(52)53)40(21-35(27)47(54)55)59-16-15-58-39-19-29(57-4)11-14-34(39)45(2)22-41(48)49/h5,7-14,17-21H,6,15-16,22-25H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)
InChIKeyVYCHYRJXCZPONZ-UHFFFAOYSA-N
XLogP6.49
TPSA216.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.83
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid with MolForge

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Related Compounds

2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid;carbon dioxide
CID 161312593
2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid
CID 140905033
tert-butyl 2-[2-[2-[2-[2,2-dimethylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-methoxyphenoxy]ethoxy]-5-(hydroxymethyl)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitroanilino]acetate;carbon dioxide
CID 161047199
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
2-(2-formyloxy-4-methoxy-N-methylanilino)acetic acid
CID 143616023
2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
CID 54900187
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
CID 43656380
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid
CID 123285808
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
CID 107260017

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid (CID 140905031) is 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid is COc1ccc(C2=C3C=CCC=C3Oc3cc(OCc4cc(N(CC(=O)O)CC(=O)O)c(OCCOc5cc(OC)ccc5N(C)CC(=O)O)cc4[N+](=O)[O-])ccc32)c(C)c1.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid?
The InChIKey is VYCHYRJXCZPONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N3O14/c1-26-17-28(56-3)9-12-31(26)44-32-7-5-6-8-37(32)61-38-20-30(10-13-33(38)44)60-25-27-18-36(46(23-42(50)51)24-43(52)53)40(21-35(27)47(54)55)59-16-15-58-39-19-29(57-4)11-14-34(39)45(2)22-41(48)49/h5,7-14,17-21H,6,15-16,22-25H2,1-4H3,(H,48,49)(H,50,51)(H,52,53).
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid?
2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid has a molecular weight of 837.83 g/mol, XLogP of 6.49, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-[[9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]-5-nitrophenoxy]ethoxy]-4-methoxy-N-methylanilino]acetic acid is sourced from PubChem (CID 140905031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).