1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C33H48N4O9 — CID 170966340

IUPAC1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCc1ccc(CCCOc2ccc(C)cc2)cc1.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H20O.C16H28N4O8/c1-14-5-9-16(10-6-14)4-3-13-18-17-11-7-15(2)8-12-17;21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h5-12H,3-4,13H2,1-2H3;1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyOCWIUDWQYQLAMK-UHFFFAOYSA-N
MW644.77 g/mol
LogP1.86
Rot. Bonds13

About 1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170966340) has the molecular formula C33H48N4O9 and a molecular weight of 644.77 g/mol. Its IUPAC name is 1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170966340
Molecular FormulaC33H48N4O9
Molecular Weight644.77 g/mol
Exact Mass644.34
IUPAC Name1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCc1ccc(CCCOc2ccc(C)cc2)cc1.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H20O.C16H28N4O8/c1-14-5-9-16(10-6-14)4-3-13-18-17-11-7-15(2)8-12-17;21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h5-12H,3-4,13H2,1-2H3;1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyOCWIUDWQYQLAMK-UHFFFAOYSA-N
XLogP1.86
TPSA171.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.77
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 170966263
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824
1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 154462336
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
(2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
CID 171065596
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
CID 170862606
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170966340) is 1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1ccc(CCCOc2ccc(C)cc2)cc1.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is OCWIUDWQYQLAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O.C16H28N4O8/c1-14-5-9-16(10-6-14)4-3-13-18-17-11-7-15(2)8-12-17;21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h5-12H,3-4,13H2,1-2H3;1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 644.77 g/mol, XLogP of 1.86, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170966340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).